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# Scattering length of the ground state Mg+Mg collision.

## I Introduction

It was shown in Ref.  that Mg atoms can be magneto-optically trapped. This offers many possible applications of cold Mg atoms for ultra high resolution spectroscopy, new frequency standards and collective quantum effects. A magnesium clock has already been developed by Ref. . The most abundant isotopes of Mg have a single electronic ground state without hyperfine interactions, which opens a road to simpler theoretical modeling of ground state atomic collisions as compared to the modeling of, say, alkali-metal atom collisions.

Magnesium is not the only alkaline earth species that can be magnetically and optically manipulated. Ingenious cooling schemes exist for Ca and Sr. For Sr Ref.  have nearly reached the quantum degeneracy regime. Optical clocks based on the ultra-cold calcium have been constructed for Mg and Ca. The first experimental photoassociation spectra were reported for calcium while photoassociation spectroscopy for alkaline earth atoms has been studied theoretically in Ref.

The coldest temperatures in dilute atomic gases are obtained by a process called evaporative cooling. Ground state collisions are crucial for evaporative cooling. Elastic collisions during this process lead to a thermalization of atoms and under the right conditions formation of a Bose condensate. Elastic collision rates at ultra cold temperatures can be described by a single parameter, the scattering length a. Formation of Bose-Einstein condensates is determined by the nonlinear coupling parameter in the condensate Schrödinger equation, which in turn depends on the sign and value of the scattering length.

Inelastic collisions, which change the internal state of the atoms, can eject trapped atoms. Examples of inelastic processes are, for example, spin-exchange, spin-depolarization, and Penning and associative ionization, where the first two have been observed in alkali-metal gases and the latter have been observed in metastable rare gas samples. For alkaline-earth atoms the electronic ground state is solely composed of closed shells and is a $`{}_{}{}^{1}S_{0}^{}`$ state. Consequently, no inelastic atom-atom collisions can occur. This opens a pathway to more efficient evaporative cooling.

In this paper we present our calculation of the ground state Mg2 scattering length and cross-section as a function of the collision energy, using a potential constructed from high resolution spectra of the magnesium dimer measured by Balfour and Douglas . At temperatures below 5 mK ground state Mg collisions are in the s-wave scattering regime and the l = 0 phase shift determines the cross-section and, at zero collision energy, the scattering length. This phase shift can be found by matching the numerically evaluated scattering wavefunction of the interaction potential to free scattering wavefunctions at large internuclear separation R. Slight changes to the inner part of the potential can generate significant changes in the phase shift and the scattering length.

We will discuss several ways to obtain the interaction potential of ground state Mg2. Firstly, a Rydberg-Klein-Rees (RKR) potential curve has been constructed in Ref.  from their measurement of the rovibrational levels ($`\nu `$ = 0 - 12, $`J`$ = 10 - 76) of ground state Mg2. Secondly, Vidal and Scheingraber  have reevaluated the molecular constants of Ref.  and improved upon the RKR analyses by applying a variational procedure based on the inverted perturbation approach (IPA). Finally, there exist a large number of theoretical electronic structure calculations  of the ground state Mg2 potential. This paper briefly describes our ab initio multiconfiguration valence bond (MVB) calculation of the ground state potential. Although, as we will show, the theoretical uncertainty in the shape of the potential is too large to predict the scattering length we nevertheless compare scattering data for our ab initio potential and the most recently published theoretical potential by Czuchaj et al.  to those for the RKR and IPA potential. This will give us a feeling for the state of the art in molecular electronic structure calculations of interacting two electron atoms.

This paper is set up as follows. In Section II we describe the existing experimental data and the potentials that have been constructed from the data. Section III presents the theoretical calculations in the existing literature as well as a new calculation using the multiconfiguration valence bond method. Section IV describes the long-range behavior of the potentials and connects this to the short-range potentials obtained in Sections II and III. Finally, Section V discusses how well bound states of the four potentials that have been constructed reproduce the experimental bound state energies, and determines the scattering properties for the best of these four potentials.

## II Experimental data and the ground state potential

The RKR potential of Ref.  and the IPA potential constructed in this work from data published in Ref.  are shown in Fig. 1. For the RKR potential we use a dissociation energy De = 424(5) cm-1 (1 cm-1 = 29.9792458 GHz), defined as the energy difference between the bottom of the potential and the asymptotic energy. Reference  did not provide a tabulated IPA potential but expressed the potential in terms of Dunham coefficients Ylm. We have constructed a potential from the Ylm for l = 0-3, $`m`$ = 0-5 provided in Table IV of Ref.  by applying the RKR procedure. We will call this potential the IPA potential. We will show lateron by solving the Schrödinger equation for the RKR and IPA potentials that the IPA potential reproduces the term values significantly better than the RKR potential of Ref. . For the IPA potential we take the dissociation energy De to be 431.0(1.0) cm-1 in accordance with fit of Ref.  to the last outer turning points of the potential. The 1.0 cm-1 uncertainty is based on the sensitivity of the fit with the order of the long-range dispersion expansion. The RKR and IPA potential are only known over a limited region of internuclear separation, 6 $`a_0`$ to 14 $`a_0`$. This range is determined by the inner and outer turning point of the most-weakly-bound measured rovibrational level.

For a scattering calculation the potential must be known for all internuclear separations. Therefore we have connected the repulsive short range of the RKR potential to the repulsive wall of our MVB potential which will be discussed in Section III. The repulsive short range wall of the IPA potential is a linear extrapolation from the attractive region as our MVB potential could not be smoothly connected to the IPA potential. Both RKR and IPA potentials suffer from a well known “short range turnover” in the potential inherent to the RKR inversion procedure. We simply removed those inner turning points from the data set before extrapolation. The extrapolation of the RKR and IPA potential to longer $`R`$ is discussed in Section IV.

## III The ab initio ground state potentials

The ground state Mg2 molecule is formed from two closed shell atoms, each of which is described by the configuration 1s22s22p63s2. This might suggest that theoretical modelling will be easy. Instead, numerous computational efforts have proven the opposite. The first dramatic complication arises at the Hartree-Fock level, because it predicts a purely repulsive ground state potential. The binding of the magnesium dimer is created by the correlation energy only. There are inter- and intrashell correlations affecting the potential, that, apparently, have a strong dependence on internuclear separation. The question becomes how well a computational approach can incorporate these correlations. There are a large number of methods  which have been tested for the computation of the correlation corrections. In a pioneering publication Stevens and Krauss  calculated the ground state potential of Mg2 using a nonrelativistic multiconfiguration self-consistent field method. Their work shows the importance of the ability to simultaneously incorporate both the long-range atomic and short-range molecular correlations. Many-body perturbation theory can provide an alternative to the configuration interaction approach to model correlation effects in the Mg2 molecule. Double excitation type diagrams were applied by Purvis and Bartlett  to significantly improve the molecular binding energy.

In Ref.  a combination of a coupled-cluster method with single and double excitations and perturbative triple excitations is used to reach a good agreement with the RKR potential of Ref. . The potential curve of Ref.  is shown in Fig. 1.

For this paper we have used the multiconfiguration valence bond (MVB) method to calculate the ground state Mg2 potential. A detailed description of the computational approach is given in Ref. . We create a nonorthogonal basis set from self-consistent Dirac-Fock atomic orbitals belonging to the \[1s2\] 2s2 2p6 3s2 configuration and additional Sturmian orbitals labeled 3p, 3d, 4s, 4p, 5s, and 5p. The closed shells 1s2 \+ 1s2 form the core of the molecule and no excitations from 1s2 \+ 1s2 will be allowed. The 2s2, 2p6 and 3s2 orbitals are valence orbitals and single and double excitations from these orbitals occur. Various covalent and ionic configurations are constructed by distributing electrons from the optimized valence orbitals in all allowed ways over the 3p, 3d, 4s, 4p, 5s, and 5p orbitals. In total, there are 1041 molecular configurations in our configuration interaction. We have performed two kinds of nonrelativistic calculations. The first kind is aimed at calculating the best possible short-range potential by first perturbatively estimating the correlation energy of each molecular configuration excited from the ground state configuration. If the estimate falls below a threshold this configuration is not included in the configuration interaction procedure. This truncation of the configurations is necessary because inclusion of all configurations in the configuration interaction procedure is not computationally possible. The second kind of calculation gives the best possible long-range potential by excluding ionic configurations and switching off the exchange interaction in the Hamiltonian in order to reduce the size of the matrix and to accelerate the calculation. The two calculations are connected between 13 $`a_0`$ and 14 $`a_0`$, because at these internuclear separations the difference between the total energy of the two kinds of calculations, and thus the exchange energy, is less than 5% of the binding energy. Figure 1 shows our ground state $`{}_{}{}^{1}\mathrm{\Sigma }_{g}^{+}`$ potential of Mg2. The dissociation energy is De = 410 cm-1.

## IV Long-range potentials

The long-range dispersion potential of the Mg2 ground state has attracted considerable attention over the past few decades. Mg2 was the first alkaline earth van der Waals molecule for which a high accuracy RKR potential was obtained and thus allowing a comparison with, or extraction of, the long-range potential. Stwalley  and Li and Stwalley  constructed a dispersion potential using the form $`V(R)=D_0C_6/R^6C_8/R^8`$ from the frequency-dependent atomic dipole polarizability and the RKR curve. The dipole-dipole dispersion coefficient $`C_6`$ was determined from the atomic polarizability while both $`D_0`$, the energy difference between the $`\nu =0,J=0`$ rovibrational level and the asymptotic energy, and dipole-quadrupole dispersion coefficient $`C_8`$ were then obtained by fitting to the RKR curve minus the dipole-dipole dispersion contribution. They find $`D_0`$= 404.1(0.5) cm-1, $`C_6`$= 683(35) a.u. (1 a.u. = 1 Hartree $`a_0^6`$, 1 Hartree = 4.359743 $`\times 10^{18}`$ J), and $`C_8`$= 38(8)$`\times 10^3`$ a.u. (1 a.u. = 1 Hartree $`a_0^8`$). In Ref.  the $`C_6`$ dispersion coefficient has been calculated based on atomic coupled-cluster theory. The result of this calculation is $`C_6`$ = 647.8 a.u.. Upper and lower bounds for the dispersion coefficients have been obtained in Ref.  using a Pade approximation to bound the atomic multipole polarizabilities. Their ranges are $`C_6`$ = 630 a.u. - 638 a.u. and $`C_8`$ = 41100 a.u. - 43500 a.u.. In addition they estimated the dipole-octupole coefficient, $`C_{10}`$, to be between 2730000 a.u. and 3040000 a.u. (1 a.u. = 1 Hartree $`a_0^{10}`$). Recently, Porsev and Derevianko  have calculated the $`C_6`$ coefficient using accurate theoretical and experimental atomic data. Different contributions to the $`C_6`$ coefficient were obtained with different atomic relativistic many-body electronic structure methods. The dominant contribution to this coefficient was found by combining configuration interaction and many-body perturbation theory. The reported value of $`C_6=`$ 627(12) a.u. agrees quite well with the bounds of Ref. . Finally, the dispersion coefficients can be evaluated from molecular electronic structure calculations. They are extracted by fitting to the long-range shape of the interaction potential. For example, the induced dipole-dipole dispersion coefficient of Ref.  is about a factor of 2 larger, while that of our MVB calculation is about 15% smaller, than that of Ref. .

The long-range behavior of the RKR and IPA potentials, the dispersion potential obtained from Ref. , and our MVB calculation are shown in Fig. 2. The full line with filled diamonds and full line are the RKR and IPA potentials, respectively. The dotted line of the MVB calculation smoothly connects to the RKR at 13.53 $`a_0`$. Although this smooth connection is fortuitous, it suggests that the RKR potential be extrapolated by the MVB potential. On the other hand the long-range dispersion potential denoted by the dash-dotted line using the $`C_6`$ coefficient of Ref.  and $`C_8=42300`$ a.u. and $`C_{10}=2885000`$ a.u. of Ref.  smoothly connects to the IPA potential. The $`C_6`$ coefficient of Ref.  leads to a too attractive long-range behavior as shown by the dashed curve in the figure.

For our study of scattering properties the spectroscopically derived RKR and IPA potentials are extrapolated to large internuclear separations $`R`$ using the dispersion plus exchange form $`V_{dis}(R)+V_{ex}(R)`$, where $`V_{dis}(R)=_{n=6,8,10}C_n/R^n`$ and $`V_{ex}(R)=B\times R^\alpha \times exp(\beta R)`$. For $`R`$ $`>`$ 13.53 $`a_0`$, the largest turning point of the RKR potential, this potential is best extrapolated by the dispersion coefficients extracted from the MVB potential and the exchange potential of Ref. . The exchange contribution is small but has been added for completeness sake. Other values for these coefficients do not seem to be consistent with the shape of the RKR potential. The IPA potential ending at $`R`$ = 14.5 $`a_0`$ is smoothly joined to $`V_{dis}(R)`$ \+ $`V_{ex}`$(R) starting at $`R`$ = 16 $`a_0`$ The $`C_6`$ coefficient is taken from Ref.  and the $`C_8`$ and $`C_{10}`$ coefficients are taken from Ref. . The exchange potential is from Ref.  where the exchange parameters are $`\alpha `$ = 3.63, $`\beta `$ = 1.512 1/$`a_0`$, and $`B`$ = 0.27 a.u., respectively.

## V Vibrational bound states and scattering length

In order to test the potentials constructed in the previous sections we numerically calculated the rovibrational bound states and compared them with the experimentally obtained term values of Ref. . The eigenvalues of the Schrödinger equation for the ground state Hamiltonian have been obtained for each of the four (splined) adiabatic potentials shown in Figs. 1 and 2. The ground state Hamiltonian includes the electrostatic interaction in form of the $`{}_{}{}^{1}\mathrm{\Sigma }_{g}^{+}`$ Born-Oppenheimer potential, the mechanical rotation operator, $`\widehat{l}^2/2\mu R^2`$, and the kinetic energy operator.

The experimental term values are relative to the $`\nu =0,J=l=0`$ bound state. Consequently, theoretical term values of a potential are defined relative to the energy of the $`\nu =0,J=0`$ level of this potential. Our difference measure $`\mathrm{\Delta }`$ is given by the square root of the averaged squared difference between the theoretical and experimental term values. The difference averaged over 254 ($`\nu =012`$, J = l = 10 - 68) rovibrational levels lying below the dissociation energy for four potentials is given in Table I. The table shows that the IPA potential is one order of magnitude better than the RKR potential in representing the experimental term values, confirming the predicted improvement by Ref. . The MVB potential is about as accurate as the RKR potential while the potential of Ref.  is clearly the least accurate.

We have set up a quantum scattering calculation for two ground state Mg atoms. For ultra-cold atom physics the relevant properties of an interaction potential are the number of s-wave bound states and the scattering length $`a`$ at zero collision energy. The number of bound states of a potential is equal to the number of nodes of the zero-energy scattering wavefunction. We find that the number of bound states is different for each of our four potentials. In fact, we have 18, 19, 18, and 20 bound states for the RKR-, IPA-, and MVB-potential, and the potential of Ref. , respectively. Qualitatively, this variation can be understood from the long-range shape of these four potentials. The dispersion potential of Ref.  is the most attractive of all four potentials consistent with the observation that it has the largest number of bound states. The difference in dissociation energy does not lead to a change in the number of bound states. Notice that $`v`$=12 is the most-weakly-bound experimentally observed s-wave vibrational level, that is, the last seven vibrational levels have not been observed.

For the remainder of the paper we restrict scattering calculations to the IPA potential, since the discrepancy with the experimental term values for the IPA potential is an order of magnitude better than that of the others. The short-range part of the IPA potential smoothly connects to the state-of-the-art long-range dispersion and exchange potential of Refs.  and thus gives added confidence in the potential.

The IPA potential is tabulated in Table II and when splined has a scattering length of 26 $`a_0`$. The scattering length of a potential is defined by the phase of the wavefunction at zero collision energy. It depends on the binding energy of the most-weakly bound $`s`$-wave vibrational level. In order to obtain the accuracy of the scattering length for the IPA potential we must determine the effect of small changes to the potential. The uncertainty in the dissociation energy, the long-range dispersion coefficients, and the shape of the short-range potential limit the accuracy of our determination. The allowed variations are chosen within the published uncertainties. The 1 cm-1 uncertainty of the dissociation energy of Ref.  leads to a 7 $`a_0`$ uncertainty in $`a`$. The effects of the uncertainty in the dissociation energy was studied by uniformly shifting the IPA potential for $`R<`$ 14.5 $`a_0`$, fitting smoothly to the dispersion potential.

The 12 a.u. uncertainty in the $`C_6`$ coefficient of Ref.  adds an additional 7 $`a_0`$ uncertainty to $`a`$, while uncertainties in the $`C_8`$ and $`C_{10}`$ coefficients add 1.4 $`a_0`$ and 0.5 $`a_0`$, respectively. These corrections to the potential do not change the agreement between the calculated and experimental bound state term values. Nevertheless, a $`\mathrm{\Delta }`$ of 0.22 cm-1 does imply that the shape of potential is not fully characterized, which introduces additional uncertainties to the scattering length. Local changes to the potential on the order of $`\mathrm{\Delta }`$ are needed. Since $`\mathrm{\Delta }`$ is about six times smaller than the uncertainty in the dissociation energy we can estimate the additional uncertainty in $`a`$ to be 1 $`a_0`$. The largest contributions to the uncertainty in the scattering length are, therefore, due to the uncertainty in $`D_e`$ and $`C_6`$. None of the discussed uncertainties in the potential changes the number of bound states. The final value for the scattering length of the IPA potential is 26(10) $`a_0`$ or 1.4(5) nm by adding the uncertainties in quadrature. The potential has 19 $`s`$-wave bound states.

Figure 3 shows partial cross sections of two colliding ground state Mg atoms as a function of collision energy. The contributions of $`s`$-, $`d`$-, and $`g`$-wave collisions are shown. The partial-wave cross section is defined as

$`\sigma _l`$ $`=`$ $`(2l+1){\displaystyle \frac{8\pi }{k^2}}\mathrm{sin}^2\delta _l(k)`$ (1)
where $`\delta _l(k)`$ is the $`{}_{}{}^{1}\mathrm{\Sigma }_{g}^{+}`$ phase shift for $`l`$-wave collisions and $`k`$ is the relative wavenumber of the collision. The cross section is calculated for the potential which has $`a`$=26 $`a_0`$ and is tabulated in Table II. The $`s`$-wave cross section has a maximum at $`E/k_B`$= 3 mK and then decreases monotonically up to $`E/k_B`$=50 mK. At zero collision energy the $`s`$-wave cross section equals $`8\pi a^2`$. The $`d`$\- and $`g`$-wave partial cross sections are zero at zero collision energy and then rise rapidly and have a maximum at much higher collision energy than that given by the height of the $`d`$\- and $`g`$-wave centrifugal barrier. In fact, the centrifugal barriers are at $`E/k_B`$= 7.8 mK and 47 mK for the $`d`$\- and $`g`$-wave, respectively.

In summary, we have constructed four $`{}_{}{}^{1}\mathrm{\Sigma }_{g}^{+}`$ potentials for the collision between two ground state Mg atoms. Two of these potentials are based on the experimentally determined term values of the dimer, while the other two were of a theoretical origin. The MVB theoretical potential is calculated in this Paper. By comparing the experimental term values with those calculated for the four Born-Oppenheimer potentials we conclude that the theoretical MVB potential is of similar accuracy as the “experimentally determined” RKR potential. Given the difficulty of introducing electron correlations into the molecule the agreement is remarkable. Existing long-range dispersion and exchange coefficients have been discussed as well.

The best $`{}_{}{}^{1}\mathrm{\Sigma }_{g}^{+}`$ potential is obtained from an IPA potential for $`R<14.5`$ $`a_0`$ connected to a dispersion potential based on Refs.  and . This potential reproduces the experimental term values to 0.2 cm-1, an order of magnitude better than the comparison for the other three potentials, and gives a scattering length of +1.4(5) nm where the error is prodominantly due to the uncertainty in $`D_e`$ and the $`C_6`$ dispersion coefficient. A positive sign of the scattering length suggests that a Bose-Einstein condensate of ground state Mg atoms is stable.


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# Untitled Document

Figure 1: The first-order momentum field induced by a symmetric Gaussian

bump. We took $`m=1,\lambda =1,\alpha =1,P_x=2,P_y=0`$. (a) The

$`G_1`$ momentum field. (b) The $`G_2`$ momentum field. (The

perturbation is probably too strong for a first-order result to be accurate,

but the purpose here is only to show what the first-order field looks like).

Figure 2: Plot of $`H(\theta _x,\theta _y,\frac{S}{\theta _x},\frac{S}{\theta _y})`$ at various times for the

Pullen-Edmonds Hamiltonian. (a) t = 0.0. (b) t = 0.1.

(c) t = 0.2. (d) t = 0.3.

Figure 3: Plot of $`H(\theta _x,\theta _y,\frac{S}{\theta _x},\frac{S}{\theta _y})`$ for the Pullen-Edmonds Hamiltonian

for $`t=\mathrm{}`$ in the first-order limit.

Figure 4: Plot of $`H(\theta _x,\theta _y,\frac{S}{\theta _x},\frac{S}{\theta _y})`$ at various times for the

Pullen-Edmonds Hamiltonian with the $`(2,2)`$ resonance removed.

(a) t = 0.0. (b) t = 0.1. (c) t = 0.2. (d) t = 0.3.


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# Intermittency and non-Gaussian fluctuations of the global energy transfer in fully developed turbulence

## Abstract

We address the experimentally observed non-Gaussian fluctuations for the energy injected into a closed turbulent flow at fixed Reynolds number. We propose that the power fluctuations mirror the internal kinetic energy fluctuations. Using a stochastic cascade model, we construct the excess kinetic energy as the sum over the energy transfers at different levels of the cascade. We find an asymmetric distribution that strongly resembles the experimental data. The asymmetry is an explicit consequence of intermittency and the global measure is dominated by small scale events correlated over the entire system. Our calculation is consistent with the statistical analogy recently made between a confined turbulent flow and a critical system of finite size.
PACS : 47.27.-i,64.60.Cn

Intermittency is a well established feature of turbulent flows. It has been observed in a large number experiments and incorporated in many models Frisch ; monyag . In this paper we attempt to link the statistics of the fluctuations of the global energy consumption $`P_I`$ in a turbulent flow to the intermittency of the energy transfer. Our motivation stems from the empirical observation BHP  that the probability density function (PDF) of power consumption $`P_I`$ for a confined turbulent flow driven at constant Reynolds number $`Re`$ has a non-Gaussian form, asymmetric with an exponential tail LPF ; PHL , extremely similar to that observed for the order parameter fluctuations in a finite size equilibrium system at criticality. Very similar distributions can be observed for global quantities in other experimental Lathrop ; Pumir ; Car ; JAN  and model correlated systems PRL . These observations have generated recent interest in diverse aspects of global fluctuations, for systems both in and out of equilibrium aji.01 ; fauve.01 ; farago ; noullez ; antal ; dan . We have previously argued that the observation of similar fluctuations in the global quantity for these radically different correlated systems implies an analogy at the statistical level BHP . Specifically, we have shown PRE  using the low temperature phase of the 2D-XY model, that a key ingredient for the occurrence of such non-Gaussian fluctuations is the action of modes with a diverging distribution of spin wave stiffness across spatial scales. In order to apply these findings to the statistics of power injection in a confined turbulent flow, we consider turbulence in the framework of a stochastic cascade across scales. The flow state, at a statistical level is viewed as gas of independent fluctuations at all scales $`\mathrm{}`$ between the injection and dissipative lengths, $`\eta `$ and $`L`$. The variance of the fluctuations of these modes of energy transfer diverge at small scale, which is the well accepted feature of turbulence, called intermittency Frisch . The divergence across the scales is analogous to that observed in the model critical system. In this paper we therefore show, using a phenomenological model, that the observed non-Gaussian fluctuations of the global power injection are a natural consequence of intermittency.

Experimental data, reproduced from reference PHL , are shown in figure 1. The flow is driven by two concentric, counter rotating discs, with cylindrical geometry, rotating at constant frequency $`\mathrm{\Omega }`$. The probability distribution for the fluctuations in the power, $`P_I(t)`$, needed to drive the flow, is characterized by a negative skewness, with an approximately exponential tail for fluctuations below the mean and a much more rapid fall-off for fluctuations above the mean. The energy balance is given by LPF :

$$\frac{dE(t)}{dt}=P_I(t)P_D(t),$$
(1)
where $`E(t)`$ and $`P_D(t)`$ are respectively the instantaneous kinetic energy and dissipation by viscous forces monyag ; LPF  of the confined fluid. A time average of equation (1) yields the condition of stationarity: $`\overline{P_I}=\overline{P_D}=Mϵ_0`$, where we define $`ϵ_0`$, the power consumption of the flow per unit mass, and $`M`$, the total mass of the fluid.

In the absence of a microscopic description of the statistical properties of the flow, a phenomenological model is required to explain the observed fluctuations about this mean value: firstly, we propose that the fluctuations in $`P_I(t)`$ are related to fluctuations in the internal kinetic energy of the flow

$$P_I(t)=Mϵ_0(t).$$
(2)
Here, $`(t)=(E(t)\overline{E})/\tau `$ is the difference between the instantaneous and mean kinetic energy, normalized by $`\tau `$, an integral time scale characteristic of the energy injection and of the response of the driving mechanism (inertia). That is, we propose that the torque required to shear a fluid at constant rate $`\mathrm{\Omega }`$ is a decreasing function of the internal kinetic energy of the fluid. We predict, therefore, that the constraint, $`\mathrm{\Omega }=const.`$, forces the fluctuations in $`P_I(t)`$ to be a mirror reflection of the fluctuations of the internal energy of the flow. If constrained with constant torque one would consequently expect reversed power fluctuations with positive skewness, as also observed experimentally cadot . We do not suppose that mechanical structures drive the disks, simply that the engagement of the disks is reduced with increasing kinetic energy of the underlying flow. An excess of kinetic energy should be repartitioned over the entire flow and felt simultaneously at the two disks, which would then decrease their engagement in the fluid, independently of their rotation direction. This scenario provides a stabilizing loop through which the turbulent steady state is maintained and it is consistent with experimental observation that the time variation of the power injected into the upper and lower discs displays positive correlations: power fluctuations of all amplitudes are felt quasi-simultaneously at both disks, despite their rotation in opposite directions (See Fig. 1a of ref. PHL ).

Secondly, we build $`(t)`$ as the excess of transferred energy at time $`t`$, summed over contributions from all scales in the flow. For this we introduce $`\pi _{\mathrm{}}(\stackrel{}{r},t)`$, the instantaneous real-space energy flux:

$$\pi _{\mathrm{}}(\stackrel{}{r},t)=\frac{1}{4}\stackrel{}{}_{\mathrm{}}\left(|\delta _{\mathrm{}}\stackrel{}{u}(\stackrel{}{r})|^2\delta _{\mathrm{}}\stackrel{}{u}(\stackrel{}{r})\right),$$
(3)
which we average over the flow volume to obtain the energy flux at scale $`\mathrm{}`$

$$\pi _{\mathrm{}}(t)=\frac{1}{V}_Vd^3r\pi _{\mathrm{}}(\stackrel{}{r},t),$$
(4)
these variables could be computed in a direct numerical simulation. Our phenomenology concerns the fluctuations away from the steady state at all scales $`\mathrm{}`$: $`(\pi _{\mathrm{}}(t)ϵ_0)`$. We adopt a statistical point of view rather than a dynamical one and we make the assumption that the $`(\pi _{\mathrm{}}ϵ_0)`$ are statistically independent stochastic variables Peinke  (one should think of this as a non-linear change of variables rather than a physical tree structure replacing the real flow). We then define the excess energy $``$ as the sum over contributions from all scales:

$$=M\underset{\mathrm{}}{}(\pi _{\mathrm{}}ϵ_0).$$
(5)
This is a strong approximation, whose justification rests with the results it produces, which are in striking agreement with experiment-see Fig. 1. Physically, our model implies that the energy injection at a given time takes into account the entire structure of the energy flow at that time. When $`\pi _{\mathrm{}}(t)>ϵ_0`$, energy is built up at scale $`\mathrm{}`$ and the overall energy excess $`(t)`$ is the sum of such effects over the entire range of scales.

Equation (5), together with our assumptions allows one to construct the PDF of $``$ as the convolution of probability densities for the elements $`(\pi _{\mathrm{}}ϵ_0)`$:

$$\mathrm{\Pi }()=\stackrel{\mathrm{}}{}p_{\mathrm{}}(\pi _{\mathrm{}}ϵ_0),$$
(6)
where $`p_{\mathrm{}}(\pi _{\mathrm{}})`$ is the PDF for the fluctuations of $`\pi _{\mathrm{}}`$. Once the $`p_{\mathrm{}}(\pi _{\mathrm{}})`$ are chosen, the above expression allows for the numerical computation of the distribution for the global quantity. In fact, one can express the PDF for the normalized variable $`\varphi =\frac{<>}{\sigma }`$ as

$$\mathrm{\Pi }(\varphi )=_{\mathrm{}}^+\mathrm{}\frac{dk}{2\pi }e^{ik\varphi }\mathrm{\Psi }(k),$$
(7)
where the characteristic function $`\mathrm{\Psi }(k)`$ is the product of the characteristic functions of each of the microscopic distributions and the net variance $`\sigma ^2`$ is the sum of the microscopic variances. Then, using equation (2), the PDF for the fluctuations of the normalized power input ($`\theta =\frac{P_I\overline{P_I}}{\sigma _{P_I}}`$) is $`\mathrm{\Pi }(\theta )=\mathrm{\Pi }(\varphi )`$.

The phenomenology proposed here cannot be developed within the context of Kolmogorov’s $`1941`$ (K41) theory of turbulence Frisch , as it ignores fluctuations around mean values of energy injection and transfer. We therefore develop equation (5) in the context of Kolmogorov’s Refined Similarity Hypothesis monyag ; kraichnan . It allows for anomalous scaling of the energy transfer at scale $`\mathrm{}`$:

$$\pi _{\mathrm{}}^qϵ_0^q\left(\mathrm{}/L\right)^{\tau (q)}.$$
(8)
The spectrum $`\tau (q)`$ is related to the experimentally observed non-linearity in the scaling exponents of the longitudinal velocity increments: $`\delta _{\mathrm{}}u^q\mathrm{}^{\zeta (q)}\pi _{\mathrm{}}^{q/3}\left(\mathrm{}/L\right)^{q/3}`$ so that $`\zeta (q)=q/3+\tau (q/3)`$.

In the following we use two different forms for the microscopic distributions, compatible with the experimentally determined exponents for the velocity structure functions $`\zeta (q)`$. We show that intermittency is necessary to obtain asymmetric non-Gaussian distributions with negative skewness. However, let us first return to some details of the model: the $`(L/\eta )^3`$ correlated degrees of freedom implicated in the flow monyag  are transformed into an ensemble of $`N`$ scales. At each level the system is described with a resolution length scale $`\mathrm{}_n`$ and the scales are separated by a ratio $`\lambda =(\mathrm{}_{n1}/\mathrm{}_n)^3`$ such that $`\lambda ^N=(L/\eta )^3`$. The Reynolds number and the number of levels are related through the definition $`Re=(L/\eta )^{4/3}=\lambda ^{4N/9}`$. Note that the variable $`\lambda `$ is a free parameter in the theory. In the original Kolmogorov-Obukhov theory (KO62) of intermittency monyag , the energy cascade, being a multiplicative process with a large number of steps, is assumed to have log-normal statistics. In this case $`p_n(\mathrm{log}\pi _\mathrm{}_n)`$ is a Gaussian distribution whose variance can be that of KO62 or that proposed by Castaing et al. cast . As one assumes scale invariance in KO62, the variance is $`\sigma _n^2=ϵ_0^2\left[(\mathrm{}_n/L)^{\tau (2)}1\right]`$. This distribution leads to the quadratic spectrum $`\zeta (q)=q/3+\mu q(3q)/18`$. The value of the intermittency parameter $`\mu \tau (2)`$ that fits best the experimental data is $`\mu =0.21`$ arneodo . Another possibility, which gives a very good fit to the velocity intermittency exponents is a $`\chi ^2`$ distribution:

$$p_n(\pi _\mathrm{}_n)=N_\mathrm{}_n\pi _\mathrm{}_n^{\nu _\mathrm{}_n1}\mathrm{exp}(a_{ell_n}\pi _\mathrm{}_n).$$
(9)
In this case, we require that the variance of $`p_n(\pi _\mathrm{}_n)`$ be that of KO62, in addition to the conditions of normalization and constant mean. The three conditions determine $`N_\mathrm{}_n`$, $`a_\mathrm{}_n`$, $`\nu _\mathrm{}_n`$. From the expression for the moments ($`<\pi _\mathrm{}_n^q>=ϵ_0^q\mathrm{\Gamma }(q+\nu _\mathrm{}_n)/\nu _\mathrm{}_n^q\mathrm{\Gamma }(\nu _\mathrm{}_n)`$) it is straightforward to show that the spectrum $`\tau (q)`$ is that of KO62 in the limit $`\mathrm{}_nL`$. Even if $`\chi ^2`$ statistics does not strictly allow for scale invariance for $`\tau (q)`$ and $`\zeta (q)`$ in the inertial range, the corrections are very small. The main advantage of the $`\chi ^2`$ distribution is that it allows a straightforward calculation of the convolution product in equation (7):

$$\mathrm{log}\mathrm{\Psi }(k)=ikϵ_0/\sigma \underset{n=1}{\overset{N}{}}\nu _\mathrm{}_n\mathrm{log}(1+ik/(\sigma a_\mathrm{}_n))$$
(10)
In figure 1 we show the experimental data published in ref PHL  together with the PDF for $`\mathrm{\Pi }(\theta )`$, calculated from equation (5), using both log-normal and $`\chi ^2`$ models. They both capture the essential features of the experimental data: (i) the fluctuations in $`\theta `$ are strongly non-Gaussian, despite the high value of the Reynolds number, i.e. of the large number of contributions in the sum (5); (ii) the distribution is skewed towards negative values; (iii) the tails of the PDF towards negative values are almost exponential, although this seems better verified for the $`\chi ^2`$ microscopic distribution than for the log-normal. This behavior is extremely robust against variations of the Reynolds number, at fixed $`\lambda `$. In this case, increasing the Reynolds number leads to an increase of the number of cascade steps $`N`$ (as $`\mathrm{log}Re`$) and, at the same time, to an increase of the asymmetry in the shape of the microscopic distribution at the smallest scales. In figure 2 we show the evolution of the distribution with $`Re`$, for $`\lambda =2.0`$, for the $`\chi ^2`$ microscopic distributions. The curves vary only slowly with $`Re`$. The asymmetry becomes more pronounced as $`Re`$ increases, as can be seen from the skewness, $`\gamma `$, which varies from $`0.64`$ to $`0.97`$ for $`Re`$ varying from $`10^4`$ to $`10^7`$. Hence, as in the experiment, there is no evidence that $`\mathrm{\Pi }(\theta )`$ will reduce to a Gaussian in the limit of infinite Reynolds numbers, and therefore infinite $`N`$. Given the uncertainty in the experimental results and the crudeness of our model, this qualitative agreement seems extremely encouraging.

As $`\lambda `$ is a free parameter in the problem, it has been chosen in figure 1 to give a good fit of the experimental curves for each class of microscopic distribution. For a fixed value of $`Re`$, varying $`\lambda `$ does not change the shape of the global PDF. Using the $`\chi ^2`$ distribution, we observe a slight increase of the skewness, from $`0.65`$ to $`0.83`$ when $`\lambda `$ is increased from $`1.5`$ to $`2`$ (for Re=$`10^6`$), a typical range of values used in cascade models Frisch .

However, there seems no a priori reason to fix $`\lambda `$ and while we do not rule out a weak variation, we can fix a universal form for the PDF, as proposed in BHP  by letting $`\lambda `$ vary with $`Re`$. Support for this proposition comes from the evolution of the ratio $`\sigma /\overline{P_I}`$ with $`Re`$. Experimentally, one observes a very slow decrease that may be fitted by a power law dependence with exponent $`\alpha 0.3`$ PHL . In our computations at fixed $`\lambda `$, we find the ratio to be slightly increasing, in disagreement with experiment. If, instead of fixing $`\lambda `$ we impose universality, we find a decreasing ratio, with a weak power law dependence with exponent $`\alpha 0.1`$.

Here, the small scales play a major role due to the dispersion in the amplitudes and as in the finite size critical system modes , one might expect the global PDF to retain some characteristics of the microscopic measure, with the experimentally observed asymmetry reflecting the form of $`p_n(\pi _\mathrm{}_n)`$. This is indeed what we observe and the symmetry of the global PDF is only restored if the individual elements are made to have equivalent weight. This is illustrated in figure 3, where we show a series of PDFs produced at fixed $`Re`$ and $`\lambda `$, with $`\tau (2)`$ varying between the experimental value, $`0.21`$ and zero. As $`\tau (2)`$ is reduced the PDF becomes more symmetric and, for $`\tau (2)=0`$ it is well represented by a Gaussian. This point is quite important: intermittency is absolutely necessary to obtain an asymmetric and non-Gaussian PDF for the global energy transfer. However this conclusion only holds for the PDF of energy transfer. In the case of pressure fluctuations Holzer et al. holzer  have shown that intermittency is irrelevant since for the pressure one integrates $`\delta _lu^2`$ which gives a dispersion of variance $`<\delta _lu^2>(ϵ_0l)^{2/3}`$ in the strict $`K41`$ description. We remark that, with the phenomenology proposed here, negative skewness is a direct consequence of kinetic energy fluctuations with positive skewness, as are observed in microscopic models with dissipation fauve.01 ; farago ; noullez .

The importance of the small scale can be gauged by recalculating $``$, excluding levels from either the top or the bottom of the cascade. We find that with removal of cascade levels near the dissipative scale the distribution rapidly approaches a Gaussian form, while removal of levels from the top of the cascade leaves the PDF essentially unchanged. The entire global measure is therefore seen to be influenced by a relatively small number of statistically independent cascade levels describing the system at small scales. If a universal PDF for the global measure is indeed an experimental reality, then the dispersion in amplitudes must diverge with Reynolds number, in such a way that the universal distribution is a “limit” function, valid even as $`Re\mathrm{}`$. These arguments lead us to a striking physical conclusion concerning the nature of a turbulent flow: given the huge number of small scale objects present in the flow ($`(L/\eta )^3=Re^{9/4}10^9`$ for $`Re=10^4`$); if the PDF for the global measure is non-Gaussian, it can only mean that these objects are strongly correlated in space and time. This point seems consistent with recent measurements of long time temporal correlations in the dynamics of Lagrangian tracer particles in a fully turbulent flow Mordant .

We finally address the point that the PDF of the injected power has a Gaussian shape for open (non confined) flows LPF . The distribution of the global quantity thus depends on the overall size of the flow, although it is known that small scale intermittency characteristics do not; for instance, the scaling exponents of the longitudinal velocity increments are identical in open or confined flows arneodo . We propose that in non-confined flows several uncorrelated cascades occur simultaneously. In this case, the probability for the overall energy transfer is given as the convolution of $`𝒩`$ functional forms of the type $`\mathrm{\Pi }(\theta )`$ computed above. This tends rapidly to a Gaussian. Experimentally, this could be tested by changing continuously the ratio of the disk to cylinder radius in a ’washing-machine’ experimental setup.

The experimental data shown in figure 1, published in reference PHL , have been obtained with R. Labbé. We gratefully acknowledge many fruitful discussions with M. Bourgoin, S.T. Bramwell, B. Castaing, F. Chillà, T. Dombre, J. Farago, Y. Gagne, E. Lévèque, P. Marcq, A. Naert, J. Peinke. This work has been supported by CNRS ACI grant no. 2226.


text:
# Report of the Snowmass Subgroup on Extra Dimensions

## I Searches for extra dimensions

Many models predict the existence of additional dimensions which lead to new and distinct phenomenological signatures that can be searched for at future colliders which have center of mass energies in the TeV range and above. Most of the models in the literature fall into one of the three following broad classes: ($`i`$) The large extra dimensions scenario of Arkani-Hamed, Dvali and Dimopoulos (ADD) add  predicts the emission and exchange of large Kaluza-Klein (KK) towers of gravitons that are finely-spaced in mass. The emitted gravitons appear as missing energy while the KK tower exchange leads to contact interaction-like dimension-8 operators. ($`ii`$) A second possibility includes models where the extra dimensions are of TeV scale in size anton . In these scenarios there are KK excitations of the Standard Model (SM) gauge (and possibly other SM) fields with masses of order TeV, which can appear as resonances at colliders. ($`iii`$) A last class of models are those with warped extra dimensions, such as the Randall-Sundrum Model (RS) rs , which predict graviton resonances with both weak scale masses and couplings to matter.

### I.1 ADD Signatures in Dijets at Hadron Colliders

The exchange of graviton towers in the ADD model can lead to substantial alterations in a number of $`22`$ processes that lead to dijet production at hadron colliders. Doncheski miked  explored the relevant distributions for dijet production using a number of distinct kinematic variables to explore the sensitivity to ADD contributions at both the LHC and the Tevatron. He found that the invariant mass, the pseudorapidity ($`\eta `$) and the $`\chi =exp(\eta )`$ distributions were less sensitive than those associated with $`p_t`$ or $`p_t^2`$ in probing for graviton tower exchange. The $`95\%`$ CL exclusion reach for the Hewett cutoff scale that he obtained using the $`p_t`$ distribution was $`M_s3`$ TeV at the Tevatron and $`M_s20`$ TeV at the LHC.

### I.2 Supersymmetric ADD

Although the ADD model was designed to circumvent the hierarchy problem without the introduction of supersymmetry (SUSY), it may be natural that SUSY be incorporated into any realistic extension of this scenario. Such a possibility has been considered by Hewett and Sadri darius . In these extensions not only the graviton but also the gravitino obtain a finely grained KK tower whose interactions can be formulated in terms of a linearized version of supergravity. These authors derived the Feynman rules for this theory and obtained the couplings of the gravitino tower to the SUSY SM matter fields. As in the case of graviton exchange in the usual ADD model, the virtual exchange of gravitinos requires a cutoff when summing over the KK tower. In the ADD case this generates a set of effective dimension-8 operators describing the exchange of gravitons characterized by the scale $`M_s`$. For the gravitino case, operators of several different dimensions are generated, including those of dimension-6, so we might expect gravitino exchange effects to be large. In performing the sum over KK states one must include the shift in the propagator due to the non-zero mass of the zero mode that arises from SUSY breaking; however, in the leading approximation one finds that this zero mode mass can be neglected.

The effects of gravitino exchange may be most noticeable in the case of selectron pair production at a linear collider. In addition to the MSSM contributions ($`\gamma `$ and $`Z`$ $`s`$-channel exchange and neutralino $`t`$-channel exchange) there are now contributions arising from $`s`$-channel gravitons and $`t`$-channel gravitinos. The use of beam polarization and the fact that the left and right selectrons can be separately identified helps to isolate the new gravitino exchange contributions to the amplitude. Figure 1 shows the size of the SUSY ADD contributions to selectron pair production in comparison to the usual results from the MSSM for one particular channel for different values of the Hewett cutoff scale. Here we see that values of the scale $`M_s`$ significantly larger than the collider center of mass energy can be probed via the reconstructed angular distribution of the selectrons. Using this selectron production channel, these authors showed that values of the scale $`M_s`$ as large as $`2025\sqrt{s}`$ can be probed at linear colliders.

### I.3 Constraints on KK Excitations in TeV-scale extra dimensions

SM gauge bosons propagating in extra dimensions appear from the four dimensional perspective as towers of KK states, which can be produced at colliders if the available energy is higher than the compactification scale $`M_c`$. Otherwise if the collision energy is insufficient for direct production, they can still be observed through indirect effects.

Cheung and Landsberg cheung  studied the virtual exchange of the KK excitations of the W, Z, $`\gamma `$ and $`g`$ bosons in high energy particle interactions. They performed a combined fit to the dilepton, dijet and top-pair production results at Tevatron, the neutral and charged-current deep-inelastic scattering measurements at HERA and the observables in dijet and dilepton production at LEP2, assuming that the energy scale of these processes are well below $`M_c`$ and ignoring the mixing among the KK states. In the analysis they take the leading order calculations for both the SM and the new physics processes, and to account for higher order effects they introduce a scale factor, universal for SM and new physics, which is derived either from higher order SM calculations or directly from the data using regions where the contributions from KK states are expected to be vanishing. The best fit for $`\pi ^2/(3M_c^2)`$ gives $``$0.29$`\pm `$0.09 TeV-2 lying in the unphysical region, which is then turned into a lower limit of 6.8 TeV on $`M_c`$.

Using the double differential cross-section $`^2\sigma /M_{\mathrm{}\mathrm{}}\mathrm{cos}\theta `$ in the most sensitive Drell-Yan production, they estimated the reach of Tevatron Run II with a luminosity of $``$=15 fb-1 and of LHC with $``$=100 fb-1 to be 4.2 and 13.5 TeV, respectively.

### I.4 TeV-Scale Gauge Unification

In models with TeV-scale extra dimensions the evolution of the gauge couplings are modified by power law terms. This effect can be searched for in specific processes which are highly sensitive to one of the gauge couplings and can be well measured at future colliders. C. Balázs and B. Laforge balazs  examined a model with TeV-scale extra dimensions with a compactification scale $`M_c`$ in which SM gauge bosons, especially the gluons, can propagate in the bulk, and gauge and Yukawa unifications happen slightly above the TeV range at $`M_{GUT}`$. They demonstrated that by studying dijet production at LHC, which at lowest order is sensitive to $`\alpha _s^2`$, one can discover the anomalous running of the strong coupling up to a common compactification scale $`M_c=510`$ TeV depending on how the matching of the evolution below and above the compactification scale is done. To reduce the effect of the KK excitations which compete with the modified running of the gauge coupling, a cut of $`p_T<200`$ GeV looks sufficient. The statistical significance defined as the deviation from the SM prediction in units of the statistical uncertainty is shown in Figure 2 for various numbers of extra dimensions as a function of the minimum dijet mass. The Tevatron Run II can observe the effect of the extra dimensions up to a scale of 1 TeV in the most optimistic scenario studied in the paper.

### I.5 Extra Dimensional Signals at Far Future Colliders

Signatures for extra dimensional models at the LHC and TeV-scale linear colliders are well known; many phenomenological studies and several simulation studies already exist. What about machines in the more distant future? Rizzo has begun an examination of the signals for these models at both CLIC ($`\sqrt{s}=35`$ TeV and $`L=1ab^1`$tgrclic  and VLHC ($`\sqrt{s}=175200`$ TeV and $`L=0.21ab^1`$tgrvlhc .

In the case of CLIC, the highest sensitivity to both graviton exchange in the ADD model and gauge KK exchange in TeV-scale theories is to look for deviations in differential cross sections and asymmetries from their SM predictions due to the new particles. $`e^+e^{}f\overline{f}`$ provides a set of processes of high sensitivity in either case from which a combined limit can be extracted. For a luminosity of 1 $`ab^1`$ the reach was found to be $`M_s6\sqrt{s}`$ for the Hewett cutoff scale in the ADD model and $`M_c1620\sqrt{s}`$ for the compactification scale in TeV models with one extra dimension compactified on $`S_1/Z_2`$. If $`\sqrt{s}`$ is sufficiently large the details of the KK excitation spectrum can be probed in the TeV case and the number of extra dimensions and the compactification manifold can be determined. Possible separations amongst the fermions in the extra dimensions can also be probed in this case. For the RS model there are two possibilities; if the scale of the graviton spectrum is low enough CLIC can be used to probe the resonance spectrum and the specific decay modes of the graviton including rare decays. If the graviton is somewhat more massive indirect searches can be performed in analogy to the ADD and TeV cases discussed above with the results as shown in Figure 3. In either case CLIC can greatly elucidate the physics of the RS model.

The VLHC was shown to have an enormous direct discovery reach for extra dimensional models of all types in the Drell-Yan channel. In the case of ADD the Drell-Yan process was shown to be sensitive to values of $`M_s`$ as large as 25$``$40 TeV through the production of excess events at large invariant masses as demonstrated by Figure 3. In the case of one extra dimension the first KK state of TeV-scale models could be directly observed in Drell-Yan for compactification scales as large as $`M_c5560`$ TeV. For models with more than one extra dimension, their detailed spectra could be probed in Drell-Yan for compactification scales in excess of 15$``$20 TeV thus allowing for a determination of the number of extra dimensions and their compactification manifolds. The production of RS graviton resonances in Drell-Yan when the SM fields remain on the SM brane were shown to be observable for masses as large as 15$``$40 TeV depending upon the value of the parameter $`c=k/\overline{M}_{}`$. It was clear that if no sign of the graviton resonances predicted by the RS model show up by the time that CLIC/VLHC probe the relevant mass range then this version of the model would be excluded.

### I.6 Radions

In the RS model, the fluctuations of the size of the extra dimension about its stabilized value manifest themselves as a single scalar field, the radion. In the RS model with a bulk scalar field it is expected that the radion is the lightest state beyond the SM fields with a mass probably in the range between $`𝒪`$(10 GeV) and $`\mathrm{\Lambda }=e^{kL}M_{Pl}𝒪`$(TeV). The couplings of the radion are in the order of $`1/\mathrm{\Lambda }`$ and are very similar to the couplings of the SM Higgs boson, except for one important difference: due to the trace anomaly the radion directly couples to massless gauge bosons at one-loop. Moreover, in the low energy 4D effective theory the radion can mix with the Higgs boson, so that the physical mass eigenstates are mixtures of the radion and the Higgs boson. This mixing can cause important changes in the contribution to the electroweak observables compared to the no-mixing case as discussed by Kribs kribs .

The mixing of the RS radion with the SM Higgs boson can lead to important shifts in the Higgs couplings which become apparent in the Higgs decay widths. This possibility was examined for these proceedings by Hewett and Rizzo jandt . These shifts depend upon the radion and Higgs masses, $`m_{r,h}`$, the mixing parameter $`\xi `$, which is expected to be of order unity, and the ratio of the SM Higgs vacuum expectation value, $`v`$, to the RS scale $`\mathrm{\Lambda }`$, which is of order one TeV or greater. Their results are shown in Figure 4 for several values of these parameters. Several features can be observed immediately: ($`i`$) the shifts in the widths to $`\overline{f}f/VV`$ and $`\gamma \gamma `$ final states are very similar, while the corresponding shift for the $`gg`$ final state is quite different. ($`ii`$) For relatively light radions with a low value of $`\mathrm{\Lambda }`$ the width into the $`gg`$ final state can come close to vanishing due to a destructive interference between the contributions to the amplitude for values of $`\xi `$ near $`1`$. ($`iii`$) Increasing the value of $`m_r`$ has less of an effect on the width shifts than does a decrease in the ratio $`\frac{v}{\mathrm{\Lambda }}`$. ($`iv`$) Since the $`VV`$ and $`\overline{f}f`$ final states are dominant for Higgs masses in the region near 125 GeV, we expect that the branching fractions for these modes will be little influenced by radion mixing. This implies that it will be imperative to obtain a precise measurement of the Higgs total width in order to probe for mixing with radions.

## II Identification of New Physics

Once new physics has been discovered the next step is to identify its source. As is well known it is possible that many different new physics scenarios can lead to similar signatures at colliders. This implies that we must have a set of tools available to help us distinguish the various models. For example, an RS graviton and a $`Z^{}`$ both yield a resonance structure in the Drell-Yan channel at hadron colliders but they can be distinguished by the angular distributions of their decay products. Several analyses have addressed the issue of new physics identification for the case of models with extra dimensions for these proceedings.

### II.1 Extra Dimensions or SUSY in Missing Energy Events?

Missing energy signatures are traditionally used to search for signs of new physics at colliders. The photon plus missing energy final state at a linear collider is particularly useful in discovering two classes of theories. Theories with large extra dimensions predict the associated production of a photon with KK excitations of the graviton (e+e- $``$ $`\gamma `$G), while in supersymmetric models with super-light gravitinos the photon can be produced together with a gravitino pair (e+e- $``$ $`\gamma `$ $`\stackrel{~}{G}\stackrel{~}{G}`$).

Gopalakrishna, Perelstein and Wells shri  have compared the differential cross-sections of the two processes as a function of $`x_\gamma =2E_\gamma /\sqrt{s}`$, shown in Figure 5, and $`\mathrm{cos}\theta `$. They found that a hard cut on $`x_\gamma `$ makes it possible to discriminate between supersymmetric gravitino pair-production and KK graviton production if the number of extra dimensions $`n<6`$. For the $`n=6`$ case the two models give very similar photon energy distributions and are indistinguishable.

Another handle to identify the models is to study the cross-section at different center-of-mass energies. Assuming that $`\sqrt{s}`$ can be varied by 5% close to 500 GeV, the KK graviton models with lower $`n`$ can again be separated from each other and from the supersymmetric theory, but $`n=6`$ gives the same scaling of the cross-section as the super-light gravitino model. Thus one should look for other consequences of the models, like dimension-8 contact interactions in extra dimensional models and the production of superpartners in the super-light gravitino model to identify the physics responsible for the production of missing energy events above the SM expectation.

### II.2 KK Resonances or $`Z^{}`$ at the LHC?

Precision measurement constraints tell us anton  that the mass of the lightest gauge KK excitation in models with TeV-scale extra dimensions is most likely greater than about 4 TeV when SM matter fields lie at the orbifold fixed points. If this bound is correct then the second set of KK excitations will be too massive to be produced at the LHC at an observable rate. An essentially degenerate combination of $`Z`$ and $`\gamma `$ KK excitations has a sufficiently large cross section as to be observable at the LHC for masses as great as $`6.57`$ TeV in the Drell-Yan channel. If such a gauge KK resonance is indeed observed at the LHC and the second excitation is too massive to be produced, how do we know that it is not a more conventional $`Z^{}`$? One argument that can be made is that in TeV KK models there will also be a first KK excited $`W`$ state which is degenerate with the first excitation of the $`\gamma /Z`$ so that a resonance should also appear in the charged leptons plus missing energy channel. However, there are many extended gauge models in the literature which predict degenerate $`W^{}/Z^{}`$ states so this observation alone will not provide proof in either direction.

Rizzo rizzo  has compared the Drell-Yan excitation spectrum associated with the production of the first KK $`\gamma /Z`$ excitation to that for an arbitrary $`Z^{}`$ with generation-independent couplings. (This is a 5 parameter fit assuming that the $`Z^{}`$ couples to a gauge group which commutes with weak isospin.) In particular, one makes the assumption that the KK state is actually a $`Z^{}`$ and tries to fit to the $`Z^{}`$’s quark and lepton couplings. A poor fit then implies that the state is not a $`Z^{}`$. For simplicity this analysis assumed that the KK excitation arose from a $`S_1/Z_2`$ compactification and that all the SM fermions were at the same fixed point ($`D=0`$) or that quarks and leptons were at opposite fixed points ($`D=\pi R_c`$, where $`R_c`$ is the compactification radius). Note that below the KK resonance there is a strong destructive (constructive) interference between the SM amplitudes and the KK exchanges when $`D=0(\pi R_c)`$.

The results of this analysis were as follows: for $`D=\pi R_c`$, the KK state could easily mask itself as a $`Z^{}`$ for all masses $`M_{KK}4`$ TeV. For $`D=0`$ and relatively low values of the KK mass, $`M_{KK}45`$ TeV, the $`Z^{}`$ hypothesis failed and the two scenarios were distinguishable. For heavier KK states, the statistics was so poor that model separation was lost. An increase in luminosity or the use of more than one channel may allow these results to be extended to KK states with larger masses.

### II.3 Contact Interactions at a Linear Collider

While all present solutions to the hierarchy problem of the SM require the appearance of new physics at energies close to the TeV scale, the predicted new particles can not always be produced directly. However there may be a significant contribution to processes such as fermion or gauge boson pair production due to the effect of virtual states of the new heavy particles.

If a contact interaction type correction to the Standard Model is observed, studying its detailed properties may shed light on the fundamental physics behind it. Pásztor and Perelstein pasztor  considered several models leading to such indirect effects in lepton pair production at a 500 GeV to 1 TeV linear collider with the aim to determine how well one can discriminate between them. They studied models with large and TeV-scale extra dimensions and lepton compositeness 6d\_contact . In the large extra dimension scenario contributions can come from two distinct sources: the virtual exchange of KK excitations of the graviton or of string Regge excitations of the photon and the Z boson cpp . In the case of TeV-scale extra dimensions, accessible for the SM gauge bosons, the contact interactions arise from the exchange of the virtual KK excitations of the photon and the Z boson.

It was shown that for a wide range of model parameters, measuring the lepton pair production cross-section and angular distributions allows the identification of the correct candidate model. The reach in the model scale parameter for the selection of the right model (the exclusion of all other models considered) is close, in most cases within 5$``$15%, to the sensitivity reach (the exclusion of the SM) of the model.

The result is demonstrated in Figure 6. Here the expected confidence level (CL) at which the various models can be excluded is shown as a function of the scale parameter of the true model assuming that one of them (the true model) is manifested in Nature. The combination of the electron, muon and tau pair final states proved to be a major tool in distinguishing the models.

### II.4 Identifying Graviton Resonances at a Linear Collider

The production of a single spin-2 resonance at a collider may be the first signature for the RS model. Could it be something else? For example, some models predict Regge-like excitations of the SM gauge fields which also have spin-2 cpp . However, the branching fractions of these particles and gravitons are quite different; if the various final states are accessible at a given collider, it will allow these two possibilities to be rather easily differentiated. This can be done in a straightforward manner at a linear collider.

The model by Dvali and co-workers dvali  predicts the existence of a single graviton-like resonance. In this class of models the propagator of the graviton obtains a rather complicated structure that arises due to novel brane interactions, including a dimension-dependent, as well as energy-dependent, imaginary part and a real part which vanishes at a fixed value of $`s`$. Hence one produces an effective resonance which is in some sense a “collective” mode. Since this mode is constructed out of a superposition of the KK states in the graviton tower, it has the same branching fractions as an RS graviton and thus the two models cannot be distinguished using such measurements. The Dvali et al. model has three parameters: $`d2`$, the number of extra dimensions, $`M_d`$, the effective resonance mass and $`M_{}`$, the $`d`$dimensional Planck scale, which is of the order of a few TeV. Note that in the limit $`M_d\mathrm{}`$ we recover the ADD model. For some values of the parameters, in particular when $`d=5`$, the effective resonance shape looks very much like that of a relativistic Breit-Wigner (BW) RS graviton.

Rizzo rizzo2  undertook a preliminary study of the line shapes of the resonances appearing in the RS and the Dvali et al. models which are imagined to take place after an unfolding of the initial state radiation and beamstrahlung spectra; in particular one tries to fit the non-BW Dvali et al. “effective” resonance under the assumption that it is instead a BW RS graviton and perform a fit for the RS model parameter $`c=k/\overline{M}_{}`$. A poor quality fit would thus indicate that the two scenarios are distinguishable. It was shown for a wide range of the other model parameters that the RS and Dvali et al. model line shapes could be distinguished provided the ratio $`M_{}/\sqrt{s}6`$ and the linear collider could scan the region around $`M_d`$ with adequate luminosity.

## III Black Hole Production at Future Colliders

An exciting possibility in theories with extra dimensions and a low Planck scale is that the production rate of black holes (BH) somewhat more massive than $`\overline{M}_{}`$ can be quite large at future colliders, e.g., of order 100 pb at the LHC gids  and even larger cross sections at the VLHC; the actual production cross section critically depends on the BH mass, the exact value of $`\overline{M}_{}`$ and the number of extra dimensions. Early discussions on this possibility have been extended for these proceedings by several authors sgid  so we only review the essential points here.

The basic claim of the original BH papers is as follows: we imagine the collision of 2 high energy partons which are confined to a 3-brane; gravity is free to propagate in $`\delta `$ extra dimensions with the $`4+\delta `$ dimensional Planck scale assumed to be $`\overline{M}_{}1`$ TeV. The curvature of the space is assumed to be small compared to the energy scales involved in the collision so that quantum gravity effects can be neglected. When these partons have a center of mass energy in excess of $`\overline{M}_{}`$ and the impact parameter is less than the Schwarzschild radius, $`R_S`$, associated with this center of mass energy, a $`4+\delta `$-dimensional BH is formed with very high efficiency. The subprocess cross section for BH production is thus essentially geometric, i.e., $`\widehat{\sigma }=\pi R_S^2`$; note that $`R_S`$ scales as $`[M_{BH}/\overline{M}_{}^{2+\delta }]^{\frac{1}{1+\delta }}`$ apart from an overall $`\delta `$\- and author-dependent numerical factor. (This is due to the different expressions for the Schwarzschild radius used by the two sets of authors.) This numerical factor is relatively important since it leads to a very different $`\delta `$ dependence for the BH production cross section. This cross section expression is claimed to hold when $`M_{BH}/\overline{M}_{}`$ is “large”, i.e., when the system can be treated semi-classically and quantum gravitational effects are small; one may debate just what “large” really means, but it most certainly means “at least a few”. Voloshin has argued that an additional exponential suppression $`exp[C(\delta )(M_{BH}/\overline{M}_{})^{\frac{2+\delta }{1+\delta }}]`$, where $`C`$ is a constant, is also present, which seriously damps the cross section for this process voloshin  even in the semi-classical case. This possibility remains controversial at this time and strong arguments have been made on either side. For purposes of our discussion we will entertain the criticisms by Voloshin but remind the reader that the jury is still out on this issue. If they are valid one worries that the resulting cross sections for heavy BH will possibly be too small to be observable at the LHC; as we will see below this need not be the case for modest BH masses. In either case we anxiously await the resolution of this important issue.

As can be seen in Figure 7 the rates for BH production at the LHC are quite large over a wide range of masses and numbers of extra dimensions using either set of authors’ cross section expressions. Note that the difference between the two sets of predictions increases as $`\delta `$ increases. Once produced these BHs essentially decay semi-classically via Hawking radiation into a reasonably large number $`25`$ or more final state partons in a highly spherical pattern. Hadrons will dominate over leptons by a factor of order 5$``$10 for such final states. Such signatures would not be missed at either hadron or lepton colliders. In addition to the above authors, Borissov and Lykken bandl  have performed Monte Carlo studies of the decays of TeV scale BH which shed charge and angular momentum modeled via chemical potentials. These authors obtained plots of decay number densities for final state particles with different spins as $`\delta `$, $`\overline{M}_{}`$ and $`M_{BH}`$ were varied. From this they can extract the hadronic and leptonic content of BH decays as well as the contributions due to photons, gravitons and Higgs bosons. We note that an alternative decay scenario has been advocated by Casadio and Harms casa .

Note that Figure 7 also shows the effects of the suppression predicted by Voloshin using the authors’ respective expressions for $`R_S`$ rizzo3 ; here we make the important observation that at least for some range of parameters BHs will still be produced at significant rates to be observable at the LHC even if the Voloshin suppression is active.

## IV Non-commutative QED

If the Planck scale is indeed of order of a few TeV, other possible stringy effects may be observable at future colliders. One possibility is that space-time is non-commutative (NC), i.e., $`[x_\mu ,x_\nu ]=i\theta _{\mu \nu }=ic_{\mu \nu }/\mathrm{\Lambda }_{NC}^2`$, where the $`c_{\mu \nu }`$ is a set of parameters of order unity and $`\mathrm{\Lambda }_{NC}`$ a few TeV. NC effects thus only appear as the TeV scale is approached, generally appearing as dimension-8 operators. NC theories are Lorentz violating (but CPT conserving) since we can decompose the frame-independent quantity $`c_{\mu \nu }`$ into two 3-vectors (in analogy with the $`E`$ and $`B`$ fields) which point in some fixed but a priori unknown preferred directions. NC QED provides a potential experimental testing ground for such theories and has interesting collider signatures ncpheno . NC QED differs from ordinary QED in several ways: ($`i`$) the $`ee\gamma `$ vertex picks up a Lorentz violating phase factor which is dependent upon the electron momenta and the components of $`\theta _{\mu \nu }`$; ($`ii`$) the NC theory predicts trilinear and quartic couplings between the photons that are, to leading order, linear and quadratic in the parameters $`\theta _{\mu \nu }`$ and are kinematics dependent; ($`iii`$) only the charges $`Q=0,\pm 1`$ are allowed by gauge invariance in NC QED and thus quarks cannot be treated in the theory as it presently exists and an extension to the full NC SM is required. The hallmark signal at colliders for NC QED is the appearance of an azimuthally-dependent cross section in $`22`$ processes; the azimuthal dependence arises from the existence of preferred directions.

Godfrey and Doncheski gdnc  have examined the two processes $`\gamma \gamma e^+e^{}`$ and $`\gamma e\gamma e`$ for the effects of NC at linear colliders in the 0.5-8 TeV energy range. Their analysis assumed an integrated luminosity of 500 $`fb^1`$ and sets a series of lower bounds on the scale $`\mathrm{\Lambda }_{NC}`$. (Note that while $`\gamma \gamma `$ probes space-time (i.e., $`c_{0i}`$) NC, $`\gamma e`$ was shown to probe both space-space (i.e., $`c_{ij}`$) and space-time NC.) Figure 8 from gdnc  shows the azimuthal dependence of the Compton scattering cross section at a 500 GeV collider when $`\mathrm{\Lambda }_{NC}`$=500 GeV for a specific orientation of the $`c_{0i}`$ and $`c_{ij}`$ vectors relative to the beam axis; we observe that the deviations are quite statistically significant. For the $`\gamma \gamma `$ process with $`c_{0i}`$ perpendicular to the beam axis the authors’ $`95\%`$ CL lower bounds on $`\mathrm{\Lambda }_{NC}`$ are in the range $`0.420.52\sqrt{s}`$ while bounds as high as $`1.5\sqrt{s}`$ are obtained for the $`\gamma e`$ process. In the $`\gamma \gamma `$ case the size of the NC effect was shown to depend only upon the cosine of the angle between the beam axis and the NC direction while in the Compton case the angular dependence was found to be somewhat more complex depending on two orientation angles.

## Acknowledgement

G.P. was partially supported in Snowmass by a DPF Snowmass Fellowship and by the Hungarian Scientific Research Fund under the contract numbers OTKA T029264 and T029328.


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# Mass spectrometric and first principles study of AlnC- clusters

## Abstract

We study the carbon-dope aluminum clusters by using time-of-flight mass spectrum experiments and ab initio calculations. Mass abundance distributions are obtained for anionic aluminum and aluminum-carbon mixed clusters. Besides the well-known magic aluminum clusters such as Al$`{}_{}{}^{}{}_{13}{}^{}`$ and Al$`{}_{}{}^{}{}_{23}{}^{}`$, Al7C- cluster is found to be particularly stable among those AlnC- clusters. Density functional calculations are performed to determine the ground state structures of AlnC- clusters. Our results show that the Al7C- is a magic cluster with extremely high stability, which might serve as building block of the cluster-assembled materials.

In recent years, clusters and cluster-based materials have been a field of intensive research due to both fundamental and technological importance . The structural, electronic, magnetic, and optical properties of the clusters are different from those of constitute atoms or bulk phase and depend sensitively on the size and composition of the cluster . It is desirable to assemble the cluster-based materials from properly designed clusters so that the unique properties of these individual clusters can be retained . To be a building block of cluster-assembled materials, the cluster should be highly stable and relatively unreactive. Thus, the clusters would interact weakly with each other and maintain their identities when they are brought together in the cluster-assembled solids. A well-known example is the C60 solids . Besides C60, it has also been suggested that the metal clusters with electronic and geometric shell structure can be used to construct cluster-assembled materials . In this direction, some previous theoretical efforts have been devoted to aluminum-based clusters . First principles calculations predicted that doping in the aluminum clusters can enhance the stability of certain magic clusters like Al13 and modify the physical and chemical properties of the clusters . The stability and electronic properties of Al13K solid has also been calculated .

Experimentally, particular attention has been paid to pure and carbon-doped aluminum clusters. The mass spectra of pure and doped Aln clusters have been obtained by different groups . L.S.Wang et al. have performed a combined photoelectron spectroscopy and ab initio study on the small neutral and anionic aluminum-carbon clusters AlnC- ($`n=35`$) . The reaction of AlnC- clusters with oxygen was examined by Castleman’s group and Al7C- was found as a magic cluster . In this work, we shall investigate the structure and stability of AlnC- clusters via a combination of experimental cluster mass spectroscopy and ab initio calculations.

Our experimental apparatus consists of a standard Smalley-type laser vaporization/molecular beam cluster source, and a Wiley-McLaren time-of-flight mass spectrometer (TOF MS) . We use a Q-switched frequency doubled Nd: YAG laser \[532nm, 15ns full width at half maximum (FWHM)\] to vaporize the 6 mm graphite target rod. The aluminum target contains a trace amount of carbon with C/Al ratio as 3$`\times `$10-4. The laser spot on the target is less than 1 mm and the typical laser output is about 40 mJ. Pulsed He carrier gas stream (purity: 99.995$`\%`$) generated from a pulsed valve is used to cool down the plasma above the target that has been produced during the laser vaporization process. The clusters synthesized in the nozzle channel will then be carried into vacuum via supersonic expansion. The high pressure of the He carrier gas is necessary for generating the anionic Al$`{}_{}{}^{}{}_{n}{}^{}`$ and AlnC- clusters in a mass range from $`n=3`$ through $`n=38`$. The clusters form a cluster beam after passing a skimmer (2 mm, Beam Dynamics) located about 2 cm downstream from the nozzle exit.

The cluster mass abundance distribution is analyzed by the Wiley-McLaren TOF MS driven with a negative high voltage pulse generator (EG $`\&`$ G Model 1211, 100 ns rise time, -2 kV voltage). The extraction and acceleration regions of the TOF MS are 2 cm and 1 cm long respectively. The length of the free-drift tube in the TOF MS is 105 cm. An X-deflector is applied immediately after the acceleration region to compensate the transverse energy of the ionized clusters. By adjusting the voltage exerted on the X-deflector, clusters in different mass ranges can be recorded. The clusters are detected by a dual-microchannel plate (DMCP) and the signal from the DMCP detector is fed into a LeCroy 9350AL digital oscilloscope (500 MHz bandwidth, 1GHz sampling rate and 2$`\times `$2M maximum record length). Typically, each mass spectrum is obtained by averaging 200 shots or more in our experiments.

In this work, all electron density functional calculations on AlnC- (n=1-13) cluster anions have been performed by using the DMol program . A double numerical basis including $`d`$-polarization function (DND) are chosen. The density functional is treated by the generalized gradient approximation (GGA) with exchange-correlation potential parameterized by Wang and Perdew . Self-consistent field calculations are done with a convergence criterion of 10-6 a.u. on the total energy and electron density. For each cluster size, we started from a number of possible configurations and perform full geometry optimizations with Broyden-Fletcher-Goldfarb-Shanno (BFGS) algorithm. We use convergence criterion of 10-3 a.u on the gradient and displacement, and 10-5 a.u. on the total energy in the geometry optimization. For the smaller clusters, different possible spin multiplicities are also tried.

The spectrum of cluster anions Al$`{}_{}{}^{}{}_{n}{}^{}`$ and AlnC- in Fig.1 covers the small cluster size ranging from $`n=5`$ to $`n=17`$. The spectrum is recorded when a helium carrier gas stagnation pressure of 8 atm and a deflection voltage of 90 V exerted on the X-deflector are used. One prominent feature in the spectrum is the well-known magic cluster Al$`{}_{}{}^{}{}_{13}{}^{}`$, which corresponds to a complete icosahedral geometrical shell structure  and a $`2p`$ electronic shell closing with the total number of valence electrons $`n_e=40`$ . In Fig.1, three sequential maximum peaks centered at Al7C- are also found. For clarity, an expanded spectrum in the mass region around Al7C- with a better resolution is presented in Fig.2. Al6C$`{}_{}{}^{}{}_{2}{}^{}`$, Al7C- and Al7C$`{}_{}{}^{}{}_{2}{}^{}`$ are identified as local maxima. It is noted that under the above experimental conditions, these species are always found as local maxima. Therefore, one can conclude from the mass spectrum that the Al7C- has the highest abundance among the anionic AlnC- clusters. The present results on Al7C- agree well with previous experimental mass spectra .

To investigate the aluminum cluster anions in a larger mass range, we use a 10 atm He gas stagnation pressure and a 270 V X-deflection voltage. The spectrum of Al$`{}_{}{}^{}{}_{n}{}^{}`$ and AlnC- anions recorded in such conditions is presented in Fig.3. In Fig.3, Al$`{}_{}{}^{}{}_{23}{}^{}`$ is obtained as a local maximum. The seventy valence electrons in Al$`{}_{}{}^{}{}_{23}{}^{}`$ coincide the $`3s`$ electronic shell closing under the spherical jellium model . The geometric structure of Al$`{}_{}{}^{}{}_{23}{}^{}`$ may also contribute to its stability . Whether the slightly intense Al$`{}_{}{}^{}{}_{35}{}^{}`$ ($`n_e=106`$) peak in the spectrum has an electronic shell origin remains an issue of discussion. Besides, a sudden increase in intensity of Al$`{}_{}{}^{}{}_{17}{}^{}`$ and Al17C- is found in Fig.3. Our present mass spectrum of Al$`{}_{}{}^{}{}_{n}{}^{}`$ compares well with previous results . However, in this study, we would like to pay the particular attention to the unusually stable species Al7C-.

In this paper, we exploit the lowest energy structures of the AlnC- ($`n=113`$) by using density functional geometrical minimization. The obtained ground state structures of AlnC- ($`n=17`$, $`813`$) are shown in Fig.4 and Fig.5 respectively. In general, the carbon atom is located in the center of the equilibrium structure of AlnC- clusters. The calculated cluster properties such as atomization energy and HOMO-LUOM gap are described in Table I. Our present results on the cluster energy difference $`\mathrm{\Delta }E_n`$ agree well with previous calculations .

The ground state configurations and bond length parameters of the smaller AlnC- ($`n=14`$) compare well with previous calculations in Ref. (Fig.4). Spin triple state is found as ground state of AlC- and its bond length is 1.89 Å, which agree well with previous calculations . The minimum energy structure found for Al2C- is an isosceles triangle (C2v) with bond length 1.85 Å and apex angle $`\theta =110.6^{}`$, in good agreement with the 1.85 Å and 103  obtained from previous ab initio calculations . The lowest energy structure of Al3C- is a carbon-centered planar triangular structure with C-Al bond length 1.91 Å , which is close to that of 1.90 Å in previous studies . For Al4C-, the lowest energy configuration is obtained as a carbon-centered planar trapeziform. The Al-C distances in Al4C- are 1.96 and 2.05 Å , This structure is consistent with that in Ref. but different from the symmetric constraint calculation done by L.S.Wang et al. .

The low-energy structure of Al5C- can be considered as being a distorted square pyramid face-capped by one Al atom. This structure has been obtained as a local minimum in previous study . In our calculation, it is energetically lower than the equilibrium structure (a compressed octahedron) found in Ref. by 0.09 eV. The low-energy structure for Al6C- can be constructed by face-capping one more aluminum atom on the configuration of Al5C- in Fig.4. However, a carbon-centered triangular prism was found as ground state structure in Ref.. The energy difference between these two isomers is 0.21 eV from our calculation. In the case of Al7C-, we find a central carbon surrounded by a seven-atom aluminum cage, in complete agreement with previous work . Thus, the particular low reactivity of Al7C- against oxygen  can be partially understood by the close aluminum cage, which can protected the high reactive carbon site from approaching O2 molecules.

As shown in Fig.5, the low-energy structures of Al8C- are based on face-capping of one Al atom on the Al7C- cage, which agree with previous calculations . The structure for Al9C- can be viewed as a carbon-centered octahedron edge-capped by three atoms. Similar to Al8C-, the low-energy structures of Al10C- can be constructed by face-capping of three aluminum atoms on the cage-like structure of Al7C-. Starting from $`n=11`$, the equilibrium configurations of AlnC- switch to the icosahedron-based packing. Al11C- is a truncated icosahedron with slight distortion. Al12C- is a perfect carbon-centered icosahedron with C-Al distance as 2.56 Å . The equilibrium structure of Al13C- is a distorted carbon-centered icosahedron capped by one Al atom.

In Fig.6, we plot the second differences of cluster energies defined by $`\mathrm{\Delta }_2E(n)=AE(n+1)+AE(n1)2AE(n)`$, where $`AE(n)`$ is the atomization energy of AlnC- clusters from DFT calculations. In cluster physics, the $`\mathrm{\Delta }_2E(n)`$ is a sensitive quantity that reflect the stability of clusters and can be directly compared to the experimental relative abundance. In Fig.6, a global maximum at $`n=7`$ and local maxima at $`n=3,9`$ are obtained. The present theoretical results are consistent with our experiment and previous works quite well . In addition to the most pronounced peak at Al7C-, our experimental mass spectrum in Fig.1 also show a local maxima at $`n=9`$. On the other hand, Al3C- was found as a local maximum clusters in Castleman’s experiments .

From our experimental and theoretical investigation, Al7C- is always obtained as a magic cluster with pronounced high stability among the anionic AlnC- clusters. In addition to the maximum on the size dependent cluster energy difference, $`\mathrm{\Delta }E_n`$ or $`\mathrm{\Delta }_2E(n)`$, Al7C- also possess a HOMO-LUMO gap of 1.72 eV larger than its neighboring clusters (Table I). Such large gap should have certain contribution to the low reactivity upon oxygen. The particular stability of the Al7C- could be useful in construct cluster-based materials. For example, it might be possible to assemble Al7C- with alkali metal ions to form stable solid. The further calculations on this direction is still under way and the results will be described elsewhere.

In summary, we have performed both experimental and computational studies on AlnC- clusters. Experimental mass spectrum on Al$`{}_{}{}^{}{}_{n}{}^{}`$ show the standard magic number at Al$`{}_{}{}^{}{}_{13}{}^{}`$ and Al$`{}_{}{}^{}{}_{23}{}^{}`$ due to electron shell closing. Among those anionic AlnC- clusters, Al7C- is found to be particularly stable. The ground state structures of the AlnC- ($`n=113`$) clusters are determined from density functional optimizations. Theoretical calculations also demonstrate the high stability of Al7C-, which might be attributed to the stable aluminum cage and large electronic gap. We suggest that the magic Al7C- cluster could be building blocks of future cluster-assembled materials.

This work is supported by the U.S. Army Research Office (Grant DAAG55-98-1-0298), NASA Ames Research Center, and the National Natural Science Foundation of China (No.29890210) and National Climbing Project of China.

Corresponding author: zhaoj@physics.unc.edu


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# The Relationship Between Masers and Massive Star Formation: What Can Be Learned from the Infrared?

## 1. How Does Infrared Complement Radio?

Observations of centimeter radio continuum sources in the vicinity of galactic masers established the idea that masers are related to young massive stars. However, massive stars of spectral types later than B3 do not generate enough ionizing flux to create observable UCHII regions, given the sensitivities of modern centimeter radio telescopes and the kiloparsec distances to typical massive star forming regions. Furthermore, accurate astrometry from connected element interferometers has shown that masers are often not coincident with UCHII regions. Therefore, in order to figure out exactly how masers are related to young massive stars, and to observe the environments of the masers, one needs to observe at wavelengths other than centimeter. However, there is generally large extinction due to dust and gas in the environments near massive stars that are in the process of forming. This makes observing young massive stars difficult or impossible at wavelengths less the 1 $`\mu `$m. One could use far-infrared and sub-millimeter instruments, but these technologies presently do not have the spatial resolution to give detailed information on the maser environments close to young stellar sources. This means that the near and thermal infrared are presently the best alternative ground-based spectral regimes in which to study the formation of the individual massive stars and their nearby environments, and how they relate to maser emission.

In star forming regions, near infrared (1-2 $`\mu `$m) photons are usually photospheric emission or reflected and scattered photospheric emission off of dust near a star. The near-infrared regime is valuable because observations can peer through the extinction near newly forming stars, if the stars are not too embedded. The thermal infrared (3-30 $`\mu `$m) refers to the spectral regime which one looks at heat wavelength information. When referring to star formation regions, the thermal infrared traces heat radiation emitted from circumstellar and near-stellar dust. This spectral regime traces dust temperatures between 1000 K at 3 $`\mu `$m (close to the temperature of dust sublimation) to the relatively cool temperature of 100 K at 30 $`\mu `$m. The thermal infrared is even less affected by extinction than the near-infrared, making it a powerful probe of star formation regions. Therefore, using the infrared one can study the dust distribution and environment near a young massive star over a rather broad range – from the photosphere and hottest material close to a star, out to the coolest material distributed far from a stellar source.

## 2. Maser Locations and Infrared Observations

### 2.1. Embedded Sources

One scenario for the location of masers is in the near stellar environments of deeply embedded protostars. The work of Cesaroni et al. (1994) showed that there was a coincidence between clumps of ammonia emission and water masers that are offset from UCHII regions. These water masers may be marking the locations of “hot molecular cores” which may contain deeply embedded protostars that are so young that they do not have observable UCHII regions. Cesaroni et al. (1994) showed that these sources should have temperatures between 50 and 165 K. If these cores have temperatures greater than 100 K, they can be seen and studied in the thermal infrared. Figure 1a shows the direct detection of a hot molecular core at thermal infrared wavelengths from Gemini North (De Buizer et al., in print).

More hot cores could be found by searches in the thermal infrared looking for sources that are coincident with masers groups that are offset from, or do not lie near, radio continuum emission. Collaborations with radio astronomers will be needed for follow-up ammonia observations to confirm that they are indeed hot molecular cores. Using this combined information, models for the earliest stages of massive star formation can be constrained. Thermal infrared fluxes alone can refine massive star formation models like those of Osorio et al. (1999).

### 2.2. Circumstellar Disks

Another scenario for the location of masers is in circumstellar disks around young massive stars. The work of Norris et al. (1993) originally showed that there was a strong tendency for methanol masers to be distributed in linear patterns, and in some cases, there are velocity gradients along these distributions. It was determined that the simplest explanation for this phenomenon was that the masers are located in edge-on circumstellar disks. Likewise, in a small number of cases the spatial and velocity distributions of water and OH masers have been best described as existing in disks (Brebner et al. 1987; Torrelles et al. 1996; Slysh et al. 1999). If masers do exist in disks, then they would be best seen in the infrared. De Buizer et al. (2000) performed the first survey to detect circumstellar disk candidates at thermal infrared wavelengths. An example is shown in Figure 1b, and a full discussion of these sources and their likelihood of being actual circumstellar disks is given in De Buizer et al. (2000).

At the 1-10 kiloparsec distances of these star forming regions, high resolution imaging is essential in the thermal infrared in order to resolve sources that may have circumstellar disks. For those sources that are too far away or do not have disks that are extended, indirect evidence of the presence of disks can come from mapping outflows from these sources. If the outflow is perpendicular to the linear distribution of maser spots, this is good evidence that these masers exist in a disk. One way to accomplish this is to search for signs of outflow by mapping these regions in the near infrared with narrow band filters centered on spectral outflow indicators, such as the 2.12 $`\mu `$m H2 and 1.64 $`\mu `$m \[FeII\] spectral lines (see Davis & Eisloffel 1995).

### 2.3. Edges of UCHII Regions

A further scenario for the location of masers is in the dense regions at the edges of UCHII regions. Density enhancements exist between shock and ionization fronts of expanding UCHII regions. Material can also be swept up to create a “bow-shock” at the head of a moving cometary UCHII region. A star sitting on the edge of a density gradient in a molecular cloud will create a cometary UCHII region as well, and the material near the head will be warm and dense. All of these situations may give rise to masers at the edges of UCHII regions. Some observations have supported this idea (Ho et al. 1983; Baart & Cohen 1985; Gaume & Mutel 1987), and the chemistry behind shock fronts was found to be a good location for maser emission (Elitzur & de Jong 1978). If the swept up or compressed material in these regions is warm enough, it can be observed in the infrared. Figure 1c is an 18 $`\mu `$m Keck image that shows water, OH and methanol maser excitation on a dusty UCHII region edge (De Buizer et al., in prep).

Further ground-based, high-resolution, infrared observations will be capable of studying these environments of maser emission. Observations with near-infrared spectroscopy can confirm the shocked nature of these regions by searching for the shock-excited \[FeII\] lines available at 1.25 $`\mu `$m and 1.65 $`\mu `$m as diagnostics.

## 3. Conclusions

The infrared regime is a valuable complementary tool to radio and millimeter observations. Infrared observations aid in the interpretation of activity in star formation regions containing maser emission. The near-infrared allows one to see photospheric emission from an exciting young massive star or to see this emission reflected off dust in the near stellar environment. Furthermore, there are spectral lines that allow one to perform useful spectroscopy and map outflows and shocks associated with maser emission. The thermal infrared allows one to probe through significant extinction in these regions and observe the hotter circumstellar material close to the exciting stellar sources. It also is a good probe of the warm, dense parts of UCHII regions. Presently, 8 to 10-m class telescopes and infrared instruments represent the best high-resolution alternative to the radio for studying the detailed environments of maser emission located in massive star forming regions.

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