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# Theoretical study of the finite temperature spectroscopy in van der Waals clusters. III Solvated Chromophore as an effective diatomics

## I Introduction

Polyatomic molecules can be electronically excited in a global or local way, depending on the chemical nature of the system, and on details of the excitation mechanisms, such as the characteristics or of the laser pulse. In many systems, the chemical bonds at various places of the same molecule favor local excitations. This situation typically occurs in chromophore-doped rare-gas clusters, where photons in the visible range may excite the chromophore but not the rare-gas atoms. This feature is especially useful because it allows a precise analysis by comparison with the isolated chromophore spectroscopy. Actually, even though the chromophore is locally excited, the geometric distortions and the vibrations of the solvent atoms act as a perturbation on its spectroscopic properties. From a theoretical point of view, these many-body effects are usually treated either with simple approximations,yan ; wp  or conveniently by simulation. In the previous papers of this series,paperI ; paperII  we have presented an alternative approach to simulation, where the Gaussian theory of absorption by Wadi and Pollakwp  was combined with the superposition approximationjcpquantum  in the quantum regime at finite temperature. This method was applied to CaArn clusters of various sizes $`n`$ in the range $`2n146`$.

In these molecular systems, the calcium atom is energetically more stable when located on the surface of the argon cluster, rather than in a fully solvated site. At moderate temperatures, below the cluster melting point, the calcium atom gets the ability to glide over the argon cluster.paperI  The heterogeneous cluster CaArn can then be thought as an effective diatomic molecule, where the argon cluster would be replaced by a large pseudo-atom. Similar ideas have been previously used in chemical physics or condensed matter physics, as in the effective interactions between colloids or between polymers, or in the Girifalcogirifalco  or Gspann-Vollmargspann  interaction potentials between clusters of carbon or rare-gas atoms, respectively.

In this work, we investigate the possibility of treating the photoabsorption spectroscopy of CaArn clusters in this effective diatomics picture. For this purpose, we need to characterize the interaction on the ground- and excited-state potential energy surfaces in terms of a single reaction coordinate separating the calcium atom from the argon cluster. The effective absorption spectrum can then be constructed from the effective potential curves. The finite-temperature properties of a many-body system are conveniently expressed as ensemble averages in the canonical ensembles. It is possible to treat the reaction coordinate separately, and to perform some averages on the remaining degrees of freedom. The next stage consists of averaging over the reaction coordinate itself using its suitable statistical weight. In this context, the statistical average on the many-body system is reduced into a potential of mean force (PMF) calculation that will appear as a Helmholtz free energy. Several methods are available to get the computational solution to this problem,allen ; frenkel  including umbrella samplingvalleau  or constraint dynamics,constdyn  or more recently the multiple-range random walk algorithm,wl ; fcmp  which we have used in the present work.

The paper is organized as follows. In the next section, we describe the general method, and the algorithms used to calculate the effective properties of the Ca–(Arn) cluster as a function of an internal reaction coordinate. We then apply in Sec. III the method to various cluster sizes, at several temperatures. In particular, the choice of the reaction coordinate may not be systematically obvious, and we show how more information can be obtained from a carefully chosen coordinate. For a suitable choice, absorption spectroscopy of calcium in bulk argon can also be studied, and some results will be presented in section III. We finally summarize and conclude in Sec. IV.

## II Free-energy profiles for ground- and excited-states

Our system is a CaArn cluster, described using the Cartesian atomic coordinates $`𝐑=\{x_i,y_i,z_i\}`$, where subscript 0 will be used for the calcium atom. We first present the main ideas and approximations of the method.

The photoabsorption spectrum of the cluster is calculated in a semiclassical way by assuming vertical transitions (Condon approximation) between the ground state surface $`V_0(𝐑)`$ and several excited-state surfaces $`V_k(𝐑)`$. At each configuration $`𝐑`$, the absorption cross section $`\sigma _k(𝐑)`$ is proportional by the square of the transition dipole moment at this point, scaled by the transition energy. Excitation from the ground state surface thermalized at temperature $`T`$ leads to the unnormalized absorption intensity $`(\omega )`$ given by the sum over excited states, $`(\omega )=_k_k(\omega )`$. The intensity of absorption from the ground state $`0`$ to state $`k`$ is

$$_k(\omega )=\frac{1}{Z}\delta \left\{\mathrm{}\omega [V_k(𝐑)V_0(𝐑)]\right\}\sigma _k(𝐑)e^{V_0(𝐑)/k_BT}𝑑𝐑,$$
(1)
where the partition function $`Z(T)`$ is calculated on the ground state surface. For each excited surface $`k`$, and up to a constant factor, $`_k(\omega )`$ can be written as a canonical average on $`V_0`$:

$$_k(\omega )=A_k(\omega ,𝐑),$$
(2)
with the notations

$$A_k(\omega ,𝐑)=\sigma _k(𝐑)\delta \{\mathrm{}\omega [V_k(𝐑)V_0(𝐑)]\};$$
(3)
and

$$O=\frac{1}{Z}O(𝐑)e^{V_0(𝐑)/k_BT}𝑑𝐑,$$
(4)
for any observable $`O(𝐑)`$. In the following, and for clarity reasons, we shall drop the subscript $`k`$ indicating the excited state. The single excited surface will be denoted $`V^{}`$.

Let now assume that a reaction coordinate or an order parameter $`\xi (𝐑)`$ can be defined, which characterizes the overall location of ground state calcium with respect to the argon atoms. Possible expressions for $`\xi (𝐑)`$ will be discussed at the end of the present section. At a given temperature $`T`$, calcium has a probability $`p(\xi _0)`$ of residing at coordinate $`\xi _0`$ given by the canonical average

$$p(\xi _0)=\delta [\xi (𝐑)\xi _0].$$
(5)
This defines a potential of mean force (PMF) $`W(\xi _0)`$ according to:

$$W(\xi _0)=k_BT\mathrm{ln}p(\xi _0).$$
(6)
The absolute value of the PMF is meaningful only if the probability distribution $`p`$ is normalized. It can be arbitrarily shifted by any additive term $`W_0`$, provided that a factor $`e^{W_0/k_BT}`$ is incorporated in the calculated observables.

Building upon these definitions, we can introduce the partial average $`\overline{O}(\xi _0)`$ of observable $`O`$ by restriction on the coordinate $`\xi `$:

$$\overline{O}(\xi _0)=\frac{O(𝐑)\delta [\xi (𝐑)\xi _0]\mathrm{exp}[V_0(𝐑)/k_BT]𝑑𝐑}{\delta [\xi (𝐑)\xi _0]\mathrm{exp}[V_0(𝐑)/k_BT]𝑑𝐑}.$$
(7)
$`\overline{O}`$ can also be written

$$\overline{O}(\xi _0)=\frac{O(𝐑)\delta [\xi (𝐑)\xi _0]\mathrm{exp}[V_0(𝐑)/k_BT]𝑑𝐑}{Zp(\xi _0)},$$
(8)
where $`Zp(\xi _0)`$ plays the role of a restricted partition function. By definitions of $`p`$ and $`W`$, Eqn. (5) and (6), the global thermal average $`A(\omega ,𝐑)`$ over the whole configuration space is given by the one-dimensional average over the coordinate $`\xi `$:

$$A(\omega ,𝐑)=\overline{A}(\xi )e^{W(\xi )/k_BT}𝑑\xi .$$
(9)
Importantly, Eq. (6) indicates that the PMF $`W(\xi )`$ plays the role of a Helmholtz free energy term corresponding to the deformation of the system along the single coordinate $`\xi `$. We have thus mapped the initial many-body problem into a simpler one-dimensional problem, where the initial ground-state potential has been replaced by the PMF, and the instantaneous observable by its partial overage over all other, unrestricted degrees of freedom.

In the present context, further assumptions are needed in order to get the full picture of an effective diatomics to describe the CaArn cluster. ¿From expressions similar to Eq. (8) effective surfaces $`\overline{V}_0(\xi )`$ and $`\overline{V}^{}(\xi )`$, as well as effective cross sections $`\overline{\sigma }(\xi )`$, can be constructed. The absorption intensity is then approximated as

$`(\omega )`$ $``$ $`\overline{}(\omega )`$ (10)
$`=`$ $`{\displaystyle \delta \{\mathrm{}\omega [\overline{V}^{}(\xi )\overline{V}_0(\xi )]\}\overline{\sigma }(\xi )e^{W(\xi )/k_BT}𝑑\xi }.`$
A further approximation can be done, which will be checked later. We replace the function $`\mathrm{exp}(W/k_BT)`$ by a Boltzmann weight over the effective ground-state surface $`\overline{V}_0`$. Hence

$$(\omega )=C\delta \{\mathrm{}\omega [\overline{V}^{}(\xi )\overline{V}_0(\xi )]\}\overline{\sigma }(\xi )e^{\overline{V}_0(\xi )/k_BT}𝑑\xi ,$$
(11)
where the proportionality constant $`C`$ accounts for the normalization of $`\overline{V}_0`$:

$$C^1=e^{\beta \overline{V}_0(\xi )/k_BT}𝑑\xi .$$
(12)
In the following, we will only consider normalized absorption spectra, and $`C`$ will be dropped.

Using this extra approximation, Eq. (11) thus obtained is the complete analogue of Eq. (1) for a single-coordinate system. In order to use it in a practical situation, we need to calculate all effective quantities over a continuous range of the reaction coordinate $`\xi `$, starting with the free-energy profiles $`\overline{V}_0(\xi )`$ and $`\overline{V}^{}(\xi )`$. For this purpose we use the multiple range random walk method of Wang and Landauwl  recently extended to the calculation of potentials of mean force and free-energies.fcmp

Briefly, we introduce a function $`g(\xi )`$ initially set to 1 in the range of accessible values of $`\xi `$, and we set $`s(\xi )=\mathrm{ln}g(\xi )`$. A Monte Carlo simulation is carried out using the following Metropolis acceptance rule between the old $`𝐑_{\mathrm{old}}`$ and new $`𝐑_{\mathrm{new}}`$ configurations:wl ; fcmp

$$\mathrm{acc}(𝐑_{\mathrm{old}}𝐑_{\mathrm{new}})=\mathrm{min}[1,\mathrm{exp}(\mathrm{\Delta }F/k_BT)],$$
(13)
with $`\mathrm{\Delta }F=F(𝐑_{\mathrm{new}})F(𝐑_{\mathrm{old}})`$ and the (Landau) free energy $`F(𝐑)=V_0(𝐑)k_BTs[\xi (𝐑)]`$. After the new configuration $`𝐑_{\mathrm{new}}`$ is visited, $`s`$ is updated: $`s[\xi (𝐑_{\mathrm{new}})]s[\xi (𝐑_{\mathrm{new}})]+\mathrm{ln}f`$, or equivalently, $`g`$ is multiplied by $`f`$. Here $`f`$ is a fixed quantity, initially set to 2–2.5. After a large number of MC steps, a new iteration $`m`$ starts where $`\alpha =\mathrm{ln}f`$ is reduced by taking $`\alpha _{m+1}=\alpha _m/2`$. In this algorithm, the function $`\mathrm{\Gamma }(\xi )=k_BTs(\xi )`$ smoothly converges to the potential of mean force $`W(\xi )`$, up to an additive factor.

Once it has been calculated, the PMF gives also access to the restricted averages $`\overline{A}`$ over a much wider range of $`\xi `$ than normally accessible. For this purpose each configuration in the Monte Carlo simulation is reweighted by the factor $`\mathrm{exp}\{W[\xi (𝐑)]\}`$. One should then get a uniform probability distribution for $`\xi `$. The flatness of this distribution can be used as a check of the PMF computed using the Wang-Landau method.wl  The effective averaged observables $`\overline{A}`$ are then obtained with the usual reweighting formulas.allen

We now turn to the choice of the reaction coordinate $`\xi (𝐑)`$ in concern with absorption spectroscopy. A suitable coordinate should have a clear geometrical meaning. A straightforward definition is the “local” distance $`d(𝐑)`$ between calcium and the closest argon atom:

$$d(𝐑)=\underset{i1}{\mathrm{min}}\stackrel{}{r}_i\stackrel{}{r}_0,$$
(14)
where $`\stackrel{}{r}_i`$ denotes the position vector of atom $`i`$. This definition has the advantage that it reduces to the usual interatomic distance for the true diatomic molecule CaAr. Furthermore, this choice does not suffer any problem in a MC framework, in spite of the discontinuities that definition (14) introduces in the Jacobian. In contrast, this would not be the case in a molecular dynamics simulation and an alternative better choice would be the distance between the chromophore and the center of mass (com) of the argon cluster:

$$d_{\mathrm{com}}(𝐑)=\stackrel{}{r}_0\frac{1}{n}\underset{i=1}{\overset{n}{}}\stackrel{}{r}_i.$$
(15)
Let us notice that the latter reaction coordinate is not practical in several cases, such as calcium in bulk argon. However, it can sometimes bring extra information with respect to the choice of $`d`$ above, Eq. (14), as will appear in the next section.

## III Applications to Ca@Ar

We have applied the ideas developed in the previous section to two CaArn clusters, namely CaAr13 and CaAr37. The $`4s^2`$ ground state potential is modelled by simple pairwise terms, and the $`4s4p`$ excited states are modelled using a Diatomic-In-Molecules (DIM) Hamiltonian. All details about the potentials and the parameterization are given in Ref. epjd, .

For all systems investigated here, the reference absorption spectra were obtained from classical parallel tempering Monte Carlo, using $`10^6`$ cycles after $`2\times 10^5`$ initial cycles discarded for equilibration. For CaAr37, we did not use parallel tempering because only the local properties of the isomers were needed. The potential of mean force was computed from the multiple range random walk algorithm using 20 iterations of each $`10^6`$ cycles following $`2\times 10^5`$ thermalization cycles. The parameter $`f`$ was initially taken as 2.5, and the number of bins in the histograms of the reaction coordinate was set to 1000.

CaAr13 is an obvious choice for testing the above methods, because the Ar13 is icosahedral, hence nearly spherical, and because in this system calcium occupies a capping site of the icosahedral cluster. This is a virtual support to the effective diatomic picture. As seen in our previous papers,paperI ; paperII  the calcium atom can jump into the icosahedral shell at moderate temperatures $`T30`$ K, but the spectroscopic signature of these isomerizations is rather weak.

In Fig. 1 we have represented the effective potential energy curves (ground and excited states) of CaAr13 at $`T=30`$ K, computed using the local distance $`d`$ between calcium and argon defined by Eq. (14). We have superimposed the (shifted) potential of mean force on the ground state effective surface. The two curves are rather close to each other, suggesting that approximating Eq. (10) by Eq. (11) is correct. All curves have similar variations as in the Ca–Ar diatomics,epjd  except a global shift to lower energies due to the additional argon-argon interaction energies. The excited state surfaces show a regular behavior, but we also note the presence of a crossing near $`d10a_0`$ which is also present in the Ca–Ar pair. The corresponding effective absorption cross sections $`\overline{\sigma }(d)`$ are displayed in Fig. 2. Except at small distances $`d<6a_0`$,

they remain very close to their asymptotic atomic value. Hence the approximation $`\overline{(AB)}\overline{A}\times \overline{B}`$ in Eq. (10) should be satisfied.

The photoabsorption spectrum calculated using the diatomics picture and the effective potential surfaces is represented as a normalized histogram in Fig. 3, along with the result of classical Monte Carlo simulations. The agreement is remarkable, as far as the positions and widths of the peaks are concerned. The diatomics method introduces some additional noise due the unaccuracy in the calculated effective potential curves. This noise could be partly reduced by taking a smaller number of bins in the interval of distances $`d`$. However, this would also require one to reduce the number of bins in the histogram of the absorption spectrum.

As compared to our previous study using the superposition approximation,paperI  the absorption spectrum calculated using classical Monte Carlo does not show a significant signature of the isomers with calcium inside the icosahedral shell, the extra peak found in Ref. paperI,  being replaced with a shoulder in the blue wing of the red peak. This prevents a clear identification of the possible isomers in the effective diatomics calculation.

The CaAr37 cluster has a large number of stable low-energy minima,paperI  characterized by very different geometries. Its global minimum is decahedral, and the next most stable isomer is a Mackay-type icosahedron. Due to their different spectroscopic signatures at low temperature, these two isomers provide a way of confronting the diatomics method to more detailed spectroscopic data. In Fig. 4 we have represented the effective ground state potential curves as a function of the local coordinate $`d`$, for the two decahedral and icosahedral isomers, at $`T=5`$ K. At such low temperature, and using simple Monte Carlo, the cluster is expected to be trapped in its initial basin.paperII  As can be seen from Fig. 4, the icosahedral structure remains more stable than the decahedral minimum. The equilibrium distance is slightly shifted between the two

isomers, which results from the different local arrangements of argon atoms near the calcium site. Neither the effective excited state potential curves nor the effective absorption cross sections are shown in this figure, as they display the same variations as in CaAr13 with the same reaction coordinate. The normalized absorption spectra calculated with the effective diatomics approach are compared in Fig. 5 to the reference Monte Carlo data.

Besides the presence of residual noise, we find again a good agreement in the positions and widths of the absorption peaks for the two isomers. At temperatures higher than 5 K, multiple isomers become populated at thermal equilibrium,paperI  but they are separated by large energy barriers, making the sampling difficult even within the Wang-Landau approach. In an experiment, such a situation would correspond to the presence of several stable isomers in the cluster beam. Turning back to calculations, rather than trying algorithmic alteration to treat all the isomers in one calculation, it seems more appropriate to perform calculations for each isomer and then average calculations with proper weights, in a spirit similar to the superposition approximation.paperI

When the barrier between isomers is not as high as in these pathological systems, isomerization is in principle included in the calculated effective properties. However, the choice of the local coordinate $`d(𝐑)`$ may not be appropriate to reveal features associated with the presence of several isomers. A more suitable reaction coordinate would show distinct values depending on the isomers we want to separate. There is indeed some arbitrariness in the choice of $`d(𝐑)`$, which is very much guided by the kind of process we want to focus on. In CaAr13, the distance $`d_{\mathrm{com}}(𝐑)`$ between the calcium atom and the center of mass of the argon atoms has essentially two values depending on the calcium atom being in a capping location over the argon icosahedron or inside the icosahedral shell. In the latter case, $`d_{\mathrm{com}}`$ can actually take 4 different values, one for each icosahedral site, but the 4 values are close to each other (around 10 $`a_0`$), and relatively far from the 13.5 $`a_0`$ value in the global minimum.

The effective potential curves for CaAr13 at $`T=30`$ K using the $`d_{\mathrm{com}}`$ coordinate are represented in Fig. 6. We could not extend the sampling of this coordinate below 8 $`a_0`$ or beyond 18 $`a_0`$ because of extensive noise. The effective ground state potential clearly

shows the presence of two sets of minima, which can be attributed to the calcium (A) or argon (B) capping atom sketched in the lower panel of Fig. 6, depending on the outcome of a quenching procedure. Regions (A) and (B) are defined by the distance $`d_{\mathrm{com}}`$ being larger or smaller than 12.01$`a_0`$, respectively. The effective excited states potential curves are also strongly influenced by this change in coordinate, and their variations reflect the two stable minima near 10$`a_0`$ and 13.5$`a_0`$, respectively. Therefore the $`d_{\mathrm{com}}`$ reaction coordinate provides a structural order parameter that can distinguish between the different parts of the configuration space we are interested in. Being able to differentiate isomers (A) and (B) allows one to calculate the separate contributions of each region to the global absorption spectrum. We have reported in

Fig. 7 the total absorption spectrum and its individual contributions from (A) or (B). The overall agreement between the global spectrum and the Monte Carlo data is again good, and we notice that the blue shoulder near 23900 cm-1 is larger than when using the local coordinate. This shows that the sampling of isomers (B) is more efficient, maybe even slightly too efficient with respect to the actual ergodic result. Longer simulations and a better sampling of region (A) would be needed to reduce this error.

By carrying the integral (11) over each region (A) or (B) separetely allows for a spectroscopic distinction between the isomers. It can be seen that region (B) is responsible for the blue wing at 23900 cm-1. The global spectrum is the weighted sum of the two separate contributions from (A) or (B), and the statistical weight of (B) was found to be around 25%, in agreement with the study in Ref. paperI, . It is interesting to discuss further the shape of the spectrum for each isomer. We discussed in Ref. epjd,  that the blue and red bands of spectra, similar to that shown in Fig. 7 for isomer A, are associated to exciting the 4p orbital perpendicular or parallel to the cluster surface, respectively. In the case of isomer A, because of the outer location of calcium the two possible parallel alignments of the 4p orbital are almost degenerated in average and lead to two merging bands. In contrast, calcium is closer to argon atoms in isomer B. As seen in Fig. 6 this corresponds to a larger the splitting between the two lower $`(\widehat{V}^{})`$ potentials curves in the region that is accessible from the ground state isomer B. As a result, the red band in Fig. 7 is splitted into two components for isomer B. A splitted red band has actually been observed experimentally in a slightly different context, the Ba$`(6s^2{}_{}{}^{1}S_{0}^{}6s6p^1P_1)`$ excitation on large argon clusters.jmm94c

We just have seen that the spectroscopic properties of the chromophore are substantially affected by partial solvation in the argon cluster, that they appear as sensitive probe of the local environment of calcium and that they are satisfactorily described by the present effective diatomic picture. Going further in that direction, we consider a fully solvated Ca atom in an argon matrix as examined in the Monte Carlo simulations of Ref. epjd, . The present system is now a calcium atom surrounded by 107 argon atoms in a face-centered cubic lattice, at constant density $`\rho =1.562\times 10^3`$ kg.m-3 and temperature $`T=20`$ K. Bulk argon solvent is simulated using periodic boundaries conditions in the minimum image convention. The reaction coordinate is again the local distance from calcium to all other argon atoms, and the simulations were carried out with the same statistics as for clusters. The effective ground- and excited-states potential curves are displayed in Fig. 8. Since calcium remains fully solvated

in an equilibrium position, the ground-state surface roughly has a distorted parabola shape, and cannot tend to zero at large distances $`d`$. As we expect, the excited-states surfaces are fully degenerated, giving rise to a dynamical Jahn-Teller effect in absorption.epjd  The photoabsorption spectrum calculated from the effective diatomics approach is compared to Monte Carlo results in Fig. 9. The three excited potential surfaces lead to three absorption peaks, but they are quite broad, and the precise identification is less easy than with the MC data. Still we observe a surprisingly good agreement for the locations and overall widths of the peaks, suggesting that the effective diatomics method is adequate for treating chromophore-doped inert systems with general shapes.

## IV Discussion and conclusion

Spectroscopy of polyatomic molecules with many degrees of freedom is a difficult theoretical problem. Beyond simple harmonic approximations,yan ; wp  the most convenient way to describe correctly the absorption intensity relies on numerical simulations based on relevant Hamiltonians for the potential energy surfaces. However the complex, multidimensional character of the PES is a burden for simple physical interpretations of the results obtained by conventional methods. In this paper, we have presented a simple alternative approach based on the separate treatment of a single reaction coordinate, the many-body nature of the problem being thermally averaged into effective (free-)energy potential curves. By reducing the many-body problem into a single coordinate problem, the system is considered as a pseudo diatomics molecule, where the interactions implicitely depend on the thermodynamical conditions (temperature, but also pressure, and possibly chemical potential) and include the fluctuations within the averaged pseudo-atom. This point of view is best suited to the case of CaArn clusters, where the visible photoexcitation is localized on the single calcium atom. In heterogeneous clusters, extra reaction coordinates could naturally appear. For instance, in CaKrArn, the two distances between calcium and krypton, and between calcium and the argon cluster could be treated on a same footing. In such cases, the present investigation could be easily generalized to provide effective hypersurfaces depending on several coordinates. In this picture the example chosen above would be considered as a pseudo triatomics Ca–Kr–Arn. Similar ideas could be applied to atom-diatom reactions solvated by an inert cluster.

Computationally speaking, the present method involves the preliminary calculation of the potential of mean force, which incorporates the statistical averages over all but one coordinates. The PMF is then used in a reweighting simulation to obtain the effective interactions and absorption cross section in a broad range of distances. The overall numerical cost is therefore heavier than in a conventional simulation, by one order of magnitude at the very least. However, the calculation of the PMF can be achieved conveniently, independently of the reaction coordinate chosen, using the multiple range random walk algorithm of Wang and Landau,wl  recently adapted to the problem of free-energy profiles.fcmp  Therefore the interest of the present approach mainly resides in the extra interpretations it provides. For instance, it could be used to assess or quantify the local character of the excitation. It also lays some ground for further spectroscopic investigations. In particular, more detailed studies of the excited states effective surfaces could be undertaken. The influence of temperature or the number of inert atoms on these curves, the related possible conical intersections offer examples of future research directions.

On a practical point, we have largely used a local distance coordinate $`d`$, namely the geometric distance (i.e. the lowest distance) between calcium and argon atoms. This order parameter is relevant to describe the CaArn cluster as a pseudo Ca–(Arn) diatomics, for which most of the methodology developed here was meant. However, the separate effects of different isomers are essentially smoothed out and averaged, and it may be much more profitable to use other system-dependent coordinates to get a richer information about structure. In the case of CaAr13, we have shown that the distance between calcium and the argon cluster center of mass was more appropriate in this purpose. In other, more complex clusters, one should take profit of the known structural information to design suitable reaction coordinates. For instance the bond order parameters $`Q_4`$, $`Q_6`$, $`W_4`$, or $`W_6`$, introduced by Steinhardt and coworkers,bop  could be used to distinguish between icosahedral, octahedral, or decahedral isomers.ar38doye ; ar38fc ; ar75doye  One could then extend the present work to metallic clusters, where the energy levels can change upon global shape deformation,landman  and for which appropriate reaction coordinates could be the eccentricities or the Hill-Wheeler parameters.

Quantum vibrational effects are not accounted for in the present description, essentially because the corresponding treatment within path-integral finite temperature Monte Carlo is numerically demanding, and because reference calculations are not available. However, at moderate temperatures, the present approach could be straightforwardly applied to quantum-corrected potential energy surfaces using the Feynman-Hibbs effective potentials.fh

At a more general level, the present approach gives the framework both to describe a reactive system in terms of deformations along a reaction coordinate and to calculate the corresponding energy variation. In that sense, the present calculation allows one to deal with the description of a chemical reaction in terms of the transition state theory in situations where part of the reactive system itself acts as a thermal bath. In the present case the reactive system is a calcium atom plus an argon cluster. The latter plays the role of the thermal bath. The reaction is the simplest that might be considered: solvation of Ca by the argon cluster. The choice of reaction coordinate is not unique and a possible choice is the distance between Ca and the closest argon atom. Finally the relevant energy term when the system is free to evolve along the reaction coordinate is the potential of mean force that was define in the present work as a Helmoltz free energy term.


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# Instantons and SL(2,R) Symmetry in Type IIB Supergravity

## I Instantons and SL(2,R) Symmetry in Type IIB SUGRA

It is well-known that the Lagrangian for Type IIB SUGRA possesses an SL(2,R) invariance.GSW2 ; Polchinski2  This symmetry is however only evident as a local symmetry when the RR potentials are chosen to be counterparts of the NS fields, the dilation $`\varphi `$ and the antisymmetric tensor $`B_{\mu \nu }`$. By this, we mean that the RR potentials must be chosen to be the scalar $`a`$ and the two-form $`(C_{\mu \nu })`$. If we denote an element of SL(2,R) as

$`\left(\begin{array}{cc}p& q\\ r& s\end{array}\right),`$ (3)
then $`(B_{\mu \nu },C_{\mu \nu })`$ transform linearly as an SL(2,R) doublet, while $`\tau =a+i\mathrm{exp}(\varphi )`$ transforms non-linearly via the modular transformation

$`\tau {\displaystyle \frac{p\tau +q}{r\tau +s}}.`$ (4)
Type IIB SUGRA possesses a $`D=1`$ brane, an instanton.GGP ; einhorn1  This is unique among D-branes in several respects — all other D-branes are static solutions of the classical fields equations,DuffKhuriLu  so they take precisely the same forms in a space-time with Lorentzian (or pseudo-Riemannian) signature or, after Wick rotation, in a space-time with Euclidean (or Riemannian) signature. In contrast, the instanton is a finite action solution of the Euclidean field equations that depends non-trivially on all coordinates, including the Euclidean time. Although interpreted as a tunneling amplitude between states in the Hilbert space that is built up in Lorentzian space-time, it only exists as a solution of the field equations with Euclidean signature.

Under these circumstances, it is not so clear that the duality characteristic of other D-branes applies to the $`D=1`$ brane or, if it does apply, how it is to be formulated. In particular, how the SL(2,R) symmetry can be seen in the dual, magnetic picture is not at all apparent. In a previous paper discussing the instanton solution,einhorn1  we have discussed some of the relations between Lorentz signature (LS) and Euclidean signature (ES). In this note, we will concentrate on the role of the SL(2,R) symmetry.

As mentioned at the outset, the SL(2,R) symmetry is manifested in the formulation of Type IIB SUGRA in which the RR potentials have the same tensor structure as their NS counterparts. Since we are exclusively interested in the instanton, we will suppress the two-form fields for simplicity. The Lagrangian density in the Einstein frame is then simply

$$_0=R+\frac{1}{2}(\varphi )^2+\frac{1}{2}e^{2\varphi }(a)^2$$
(5)
The last two terms, the “matter” Lagrangian, may also be written as

$$_{0m}\frac{1}{2}\frac{^\mu \tau _\mu \tau ^{}}{\tau _{2}^{}{}_{}{}^{2}},$$
(6)
where $`\tau \tau _1+i\tau _2a+ie^\varphi .`$ From the point of view of the instanton, this is the “electric” picture, in which the instanton would be seen as an “elementary” source coupled to the RR field $`a.`$111The notion of an “elementary” instanton is rather radical, but in this case, the source is to be interpreted as a boundary condition.einhorn1

To realize the instanton in its usual form as an extended solution of the source-free field equations requires the dual, or “magnetic,” formulation in which the dynamical variable $`a`$ is exchanged for an eight-form potential $`C_8`$, with Lagrangian

$$_8=R+\frac{1}{2}(\varphi )^2+\frac{1}{29!}e^{2\varphi }F_9^2$$
(7)
The nonlocal relationship between the fields $`a`$ and $`C_8`$ is implicit in the relation between their associated field strengths

$$F_9=e^{2\varphi }{}_{}{}^{}F_{1}^{}$$
(8)
where $`F_1da,`$ $`F_9dC_8,`$ and the  denotes the usual Hodge dual. This relation is metric dependent and assumes Lorentzian signature. In form notation, the “matter” action above may be expressed as

$$_{0m}=\frac{1}{2}d\varphi {}_{}{}^{}d\varphi +\frac{1}{2}e^{2\varphi }da{}_{}{}^{}da$$
(9)
The corresponding dual action is

$$_{8m}=\frac{1}{2}d\varphi {}_{}{}^{}d\varphi +\frac{1}{2}e^{2\varphi }dC_8{}_{}{}^{}dC_8$$
(10)
The formal substitution in eq. (8), $`dC_8e^{2\varphi }{}_{}{}^{}da`$ does not map the two actions into each other, owing to the fact that $`{}_{}{}^{}F_{p}^{}=()^{p+s}F_p`$, where $`s`$ is the signature of the metric.222Here, we have assumed even space-time dimension since we are primarily interested in $`D=\mathrm{\hspace{0.25em}10}`$. As a result

$$e^{2\varphi }F_9{}_{}{}^{}F_{9}^{}=()^se^{2\varphi }F_1{}_{}{}^{}F_{1}^{}.$$
(11)
so that, for Lorentzian signature, the substitution results in a wrong sign kinetic energy. However, the equations of motion (EOM) determined from these two actions are mapped into each other (again, only for Lorentzian signature). Duality is a property of the EOM, not of the action.

To be precise, the EOM stemming from eq. (9) are

$`_\mu (e^{2\varphi }^\mu a)`$ $`=`$ $`0`$
$`^2\varphi e^{2\varphi }(a)^2`$ $`=`$ $`0`$ (12)
The EOM in the $`C_8`$ formulation, eq. (10) are

$`_\mu (e^{2\varphi }F^{\mu \mu _1\mathrm{}\mu _8})`$ $`=`$ $`0`$
$`^2\varphi +e^{2\varphi }{\displaystyle \frac{F_{9}^{}{}_{}{}^{2}}{9!}}`$ $`=`$ $`0`$ (13)
These EOM are formally valid for either LS or ES. For LS, under the substitution eq. (8), the latter equations become the former.333Because the metric in the Einstein frame is not transformed by SL(2,R), we have suppressed Einstein’s equations here. The instanton solution of course satisfies all the EOM.einhorn1

If, on the other hand, we consider these same two Lagrangians for Euclidean signature, then they are mapped into one another under the formal substitution eq. (8), but the EOM are not. To see this explicitly, consider the solution of eq. (10). In the absence of any seven-branes, there are no source terms, so the first equation implies

$$e^{2\varphi }F_9=db$$
(14)
for some scalar $`b`$, and the second equation then becomes

$$^2\varphi +e^{2\varphi }(b)^2=0.$$
(15)
The Bianci identify $`dF_9=0`$ then implies

$$_\mu (e^{2\varphi }^\mu b)=0.$$
(16)
If we compare eqs. (15) and (16) with eq. (I), we see that the EOM for ES for the scalar $`b`$ is the same as if we replaced $`a`$ by $`ib`$. For this reason, it is sometimes stated that the pseudoscalar $`aia`$ under a Wick rotation.pvn  This mnemonic is misleading, because this rule may only be used to obtain the form of the Euclidean EOM and not for the value of the action nor for variations of the action other than first order (e.g., to examine whether the solution is a local minimum in field space.) These EOM for ES are as if the action were

$$S=\frac{1}{2}d^{10}x\sqrt{g}\left[(\varphi )^2e^{2\varphi }(b)^2\right]$$
(17)
However, the value of the matter action is correctly given by

$$S_m=\frac{1}{2}d^{10}x\sqrt{g}\left[(\varphi )^2+e^{2\varphi }(b)^2\right]0.$$
(18)
Nor are variational derivatives beyond the first correctly generated by eq. (17). For these reasons, we will refer to eq. (17) as the pseudo-action.

Given the clash between the EOM for Euclidean Signature in the dual formulations, it is not so clear that the instanton can be represented as an “elementary” excitation for eqs. (5) and (6). In particular, the SL(2,R) symmetry of Eq. (2) is not obviously a Noether symmetry of the pseudoaction eq. (17). Of course, any given instanton, like any other D-brane, will break the symmetry owing to its collective coordinates such as its origin. Whether different instantons solutions are related by an SL(2,R) transformation is not at all clear.

The symmetry of the solutions of the magnetic EOM’s are the same as the symmetries of the pseudo-actioneq. (17). Even though this is not the true action, it suffices to examine whether this action possesses an SL(2,R) symmetry. Moreover, since conserved currents only depend on the EOM, the symmetries of the pseudo-action may be used to determine them via the usual Noether procedure. In order to see that the pseudoaction does in fact possess an SL(2,R) symmetry, let us observe the following little lemma: The expression

$$\frac{2_\mu W^\mu Z}{(WZ)^2}$$
(19)
is SL(2,R) invariant if $`W`$ and $`Z`$ are any two (real or complex) scalar fields that transform by the modular transformation eq. (4). It can easily be shown by explicit calculation that $`W\frac{W}{(rW+s)^2}`$ and similarly for $`Z`$, where $`(WZ)\frac{WZ}{(rW+s)(rZ+s)}`$. In the case of the Lagrangian eq. (5), SL(2,R) is realized for $`W=\tau `$, $`Z=\tau ^{}`$.444Because $`p,q,r,s`$ are real, $`\tau `$ and $`\tau ^{}`$ transform the same way. For the pseudo-action eq. (17), SL(2,R) is realized by taking $`W=i(b+e^\varphi ),`$ $`Z=i(be^\varphi )`$. (Requiring $`W\&Z`$ to transform by eq. (4), one may deduce the transformation properties of $`b`$ and $`e^\varphi `$.) In other words, SL(2,R) symmetry is in a sense preserved is by the replacement of $`aib`$, provided one makes the replacement in $`\tau `$ and $`\tau ^{}`$ independently. This may be seen as an automorphism of the original SL(2,R) which may be obtained by the formal replacement $`qiq,rir,`$ with $`psqr=1`$ as before.

For completeness, let us record the three SL(2,R) currents for each form. In the original form eq. (5), we may choose these as

$`J^\mu `$ $`=`$ $`e^{2\varphi }^\mu a`$ (20)
$`K^\mu `$ $`=`$ $`^\mu \varphi aJ^\mu `$ (21)
$`L^\mu `$ $`=`$ $`(a^2+e^{2\varphi })J^\mu +2aK^\mu `$ (22)
The motivation for the particular choices here is that $`J^\mu `$ is associated with the shift $`aa+c,`$ $`K^\mu `$ with the scaling $`e^\varphi e^\nu e^\varphi ,ae^\nu a`$. The third is inherently non-linear. We may express these in a more familiar language, using the isomorphism of the SL(2,R) algebra with the three-dimensional Lorentz group SO(2,1):

$$[J,K_1]=iK_2,[J,K_2]=iK_1,[K_1,K_2]=iJ.$$
(23)
Then the generators associated with each current transform as follows:

$`J^\mu `$ $``$ $`\frac{1}{2}(K_2+J)`$ (24)
$`K^\mu `$ $``$ $`K_1`$ (25)
$`L^\mu `$ $``$ $`\frac{1}{2}(K_2J)`$ (26)
Correspondingly, for the solution of the dual theory, we have the conserved currents

$`J^\mu `$ $`=`$ $`e^{2\varphi }^\mu b`$ (27)
$`K^\mu `$ $`=`$ $`^\mu \varphi +bJ^\mu `$ (28)
$`L^\mu `$ $`=`$ $`(e^{2\varphi }b^2)J^\mu +2bK^\mu .`$ (29)
These of course are only conserved for the source-free EOM in either case.

All the instanton solutions obtained in Ref. einhorn1  are related to each other by $`SL(2,R).`$ Thus, any change in the three integration constants discussed there may be interpreted as an SL(2,R) transformation. These relations and currents are useful for understanding the role of the instantons and the properties of the ground state. However, inasmuch as variations higher than the first are not correctly obtained from the pseudoaction, it remains for future work to determine the implications of this symmetry for transition amplitudes mediated by instantons.

## II Acknowledgments

I would like to thank A. Mecke for discussions.


text:
# References

Relating Linearly Superposed Periodic Solutions of Nonlinear Equations to One Soliton Solutions

W. Reinhardta, A. Khareb, U. Sukhatmec

a Departments of Chemistry and Physics, University of Washington, Seattle, WA 98195-1700
b Institute of Physics, Sachivalaya Marg, Bhubaneswar 751005, India
c Department of Physics, State University of New York at Buffalo, Buffalo, NY 14260

Abstract. Using new generalized Landen transformations, we prove that the solutions of the KdV and other nonlinear equations obtained recently by using a kind of superposition principle for periodic solutions are in fact novel re-expressions of well known periodic one soliton solutions.

Nonlinear partial differential equations have a variety of unusual and sometimes unexpected solutions. For instance, it was not realized  until 1965 that the Korteweg-de Vries (KdV) equation

$$u_t6uu_x+u_{xxx}=0,$$
(1)
supported multi-solitonic solutions, in addition to the single solitary wave solutions it was developed in 1895 to describe . However, for traveling wave solutions of the form $`u(x,t)=u(xct)`$, the KdV equation has an integrating factor, and reduces to a nonlinear ordinary differential equation, immediately integrable to yield a Weierstrass function solution. In terms of the standard Jacobian elliptic functions $`\mathrm{sn}(x,m),\mathrm{cn}(x,m),\mathrm{dn}(x,m)`$  with argument $`x`$ and modulus parameter $`m`$, a specific range of integration constants corresponds to the well-known cnoidal type periodic solution

$$u_1(x,t)=2\alpha ^2\mathrm{dn}^2[\alpha (xb_1\alpha ^2t),m]+\beta \alpha ^2,$$
(2)
with velocity $`b_1=84m6\beta `$. It is worth noting that in the limit $`m1`$, the period becomes infinite, and solution (2) reduces to the single soliton solution $`2\alpha ^2\mathrm{sech}^2[\alpha (xb_1\alpha ^2t)]+\beta \alpha ^2`$.

In a recent paper, Khare and Sukhatme  pointed out that certain kinds of linear superposition of the periodic solutions given in Eq. (2) are also solutions of the KdV equation by virtue of several new cyclic identities  satisfied by the Jacobi elliptic functions. The solutions are of the form

$$u_p(x,t)=2\alpha ^2\underset{i=1}{\overset{p}{}}d_i^2+\beta \alpha ^2,$$
(3)
where $`p`$ is any integer and

$$d_i\mathrm{dn}[\alpha (xb_p\alpha ^2t)+\frac{2(i1)K(m)}{p},m].$$
(4)
The velocity is $`b_p=84m6\beta +12A(p,m)`$ with $`A(p,m)`$ being a constant in a certain cyclic identity .

In addition to the KdV equation, linear combination solutions similar to Eq. (3) were also shown to exist  for many other nonlinear differential equations. In the context of the static sine-Gordon equation, it was subsequently pointed out  that such linearly superposed solutions cannot be new, but must be re-expressible in terms of the initial periodic solution with different modulus parameter and integration constants. This connection was established by the discovery of new generalized Landen transformations . The point of this letter is to demonstrate that for the KdV equation also, the periodic solutions of the form (3), although they appear to be new, can be simply re-expressed in terms of the original single Jacobi function solution given by Eq. (2).

Our procedure consists of starting with the recently found generalized Landen formula for $`\mathrm{dn}(x,\stackrel{~}{m})`$ which involves a transformation from a modulus parameter $`m`$ to a new modulus parameter $`\stackrel{~}{m}`$ :

$$\mathrm{dn}(x,\stackrel{~}{m})=\gamma \left[\mathrm{dn}(\gamma x,m)+\mathrm{dn}(\gamma x+2K(m)/p,m)+\mathrm{}+\mathrm{dn}(\gamma x+2(p1)K(m)/p,m)\right],$$
(5)
where

$`\gamma `$ $`=`$ $`[1+\mathrm{dn}(2K(m)/p,m)+\mathrm{}+\mathrm{dn}(2(p1)K(m)/p,m)]^1,`$
$`\stackrel{~}{m}`$ $`=`$ $`(m2)\gamma ^2+2\gamma ^3[1+\mathrm{dn}^3(2K(m)/p,m)+\mathrm{}+\mathrm{dn}^3(2(p1)K(m)/p,m)].`$ (6)
Squaring both sides yields a Landen transformation for $`\mathrm{dn}^2(x,\stackrel{~}{m})`$:

$$\mathrm{dn}^2(x,\stackrel{~}{m})=\gamma ^2\left[\underset{i=1}{\overset{p}{}}\mathrm{dn}^2[\gamma x+2(i1)K(m)/p,m]+\underset{r=1}{\overset{p}{}}a_p(r)\right],$$
(7)
where the constants $`a_p(r)`$ come from the cyclic identity $`a_p(r)(d_1d_{1+r}+\mathrm{cyclic}\mathrm{permutations})`$ . It now follows that solution (3) can be written as $`2\stackrel{~}{\alpha }^2\mathrm{dn}^2[\stackrel{~}{\alpha }(x\stackrel{~}{c}t),\stackrel{~}{m}]+\stackrel{~}{\beta }\stackrel{~}{\alpha }^2`$, provided one makes the identification

$$\stackrel{~}{\alpha }=\alpha /\gamma ,\stackrel{~}{c}=b_p\alpha ^2,\stackrel{~}{\beta }=\beta \gamma ^2+2\gamma ^2\underset{r=1}{\overset{p}{}}a_p(r).$$
(8)
Two other periodic traveling wave solutions of the KdV equation are

$$u_\pm (x,t)=\alpha ^2\left[m\mathrm{sn}^2(\eta ,m)\pm \sqrt{m}\mathrm{cn}(\eta ,m)\mathrm{dn}(\eta ,m)\right],\eta \alpha (xq_1\alpha t),$$
(9)
with velocity $`q_1=1m`$. These solutions are different from Eq. (2) since they correspond to choosing a different range of integration constants in the general Weierstrass function solution of the KdV equation. They can also be obtained by making a Miura transform of the modified KdV equation. Linear superposition again gives apparently new solutions of the KdV equation, but in fact that is not the case. The solutions can be re-written in terms of the original solution (9) albeit with a change of parameters, using the generalized Landen transformation for $`\mathrm{sn}(x,\stackrel{~}{m})`$ and $`\mathrm{cn}(x,\stackrel{~}{m})`$ , with the same $`\stackrel{~}{m},m`$ connection given in Eq. (S0.Ex1). A similar comment also applies to other nonlinear differential equations. Thus, although the idea of judicious linear superposition of periodic solutions has not given new solutions for nonlinear equations, it has certainly yielded many novel, previously unexpected identities among the Jacobian elliptic functions themselves, some involving cyclic combinations  and others containing modulus parameter transformations .

W.P.R. acknowledges the partial support of the US National Science Foundation, Grant PHY-0140091; and from NIST-NSF Digital Library of Mathematical Functions Project; U.S. thanks the U.S. Department of Energy for partial support of this research under grant DOE FG02-84ER40173.


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# The Social Behavior and the Evolution of Sexually Transmitted Diseases

## I Introduction

In the recent years, many mathematical models of social phenomena have been formulated in order to describe a wide variety of phenomena Weid . A particular interest was shown by the evolution of epidemic processes when the structure of the underlying society is taken into account KA ; MN ; SV ; ZC . In many of these models the existence of a threshold value that determines the further evolution of a nucleus of infection was verified SV2 ; Newm . On the contrary, it is possible to find other situations where the absence of threshold was shown SV2 . Nevertheless, the interesting feature in all of these models is that they incorporate a social aspect not taken into account in previous epidemiological analysis. In the present work, we analyze a particular family of diseases, those sexually transmitted such as AIDS, Hepatitis B, Syphilis, etc. We will focus on a particular aspect of the society very related to the propagation of these diseases: the sexual behavior. We will consider a society composed by sexually active individuals and with different behavioral patterns ranging from the most conservative or stable one, those who only have sexual intercourse with their stable and unique mate, to the most promiscuous who are continuously willing to change their sexual partner. The dynamic of the disease will be associated to the $`SIR`$ case, where, at a given time, each individual in the population can be in one of the following three stages: susceptible ($`S`$), infective ($`I`$), and refractory or removed ($`R`$). A susceptible individual can become infective through contagion by an infective individual. Once an element has been infective, it enters a cycle that, after a fixed infection time, ends when the element reaches the refractory (or removed in case of death, as in the present model) state. At this stage the individual cannot be infected again nor infect the others, therefore the infection ultimately leads to definitive removal of elements from the susceptible population. This family of models has been used to describe the dynamics of well-known infectious diseases, such as AIDS, rabies, and black death, by means of mean field approximation Murr .

## II The model

Our model of the society conforms to a set of $`N`$ sexually active subjects, which in principle are grouped in couples with the exception of a controlled proportion of singles ($`\rho _{sng}`$). Initially a “promiscuity” value $`p_i`$ is randomly assigned to each agent from a semi-Gaussian distribution of width $`\widehat{p}`$. $`p_i`$ determines the individual’s tendency to dismiss his stable mate and go out –or just to go out in the case of the singles– to look for an occasional intercourse. In terms of the model the individual promiscuity $`p_i`$ is the probability of trying to meet somebody else on each opportunity, determined by the time step of the simulation. Then, a susceptible individual can become infective, after a sexual intercourse with an infective one, with probability $`\beta `$. The infective individuals remain infectious for a period $`\tau `$, after what they are removed by death.

Every time step each individual must choose to have sex with his couple or with somebody else, the latter occurs with probability $`p_i`$. Those who have decided to go out, must chose a partner at random and if the latter has decided to go out too, the occasional couple is made. Therefore there is no social structure a priori. The web of contacts is constructed dynamically during the simulation depending on the percentage of singles and $`\widehat{p}`$. Thus, a random proportion of subjects, from those who have decided to go out, are reorganized in temporary couples every time step. Those who were abandoned by their couples and decided no to look for another partner will not have sex during this time step. The same is true for the singles who decided not to go out. Eventually, an individual who goes out to look for somebody else may not have success remaining sexually inactive. In the present model, once an individual is removed, no new members are added to the society. This more complex situation will be analyzed in a further work.

Summarizing, the model has four parameters: $`\rho _{sng}`$, $`\widehat{p}`$, $`\tau `$, and $`\beta `$ The first one controls the proportion of singles, the second one is the width of the semi-Gaussian distribution of $`p_i`$, while the latter’s two are the same for all individuals. As long as we assume that all agents are –except of the promiscuity and the marital status– identical (i.e. the infectivity between any two subjects is symmetrical), the model may be regarded as representing the spread of HIV/AIDS in a male homosexual community with no distinction between passive and active partners.

## III Numerical results

As was stated in the Introduction our results are for fixed number ($`N`$) of subjects, all sexually active –in practice an individual could be sexually low active if single and with low $`p_i`$. No new members are incorporated during the dynamics and no other cause of death apart from the sexually transmitted disease is considered. Therefore the number of susceptibles ($`S`$), infectives ($`I`$), and removeds ($`R`$) is conserved: $`N=S+I+R`$. Most of the simulation are performed for 100000 subjects population with only one individual initially infective. A hundred realizations (different runs starting with a different shuffling of the $`p_i`$ among individuals) were considered to make statistics. In order to give the simulations a human dimension one time step represents a day, and we make runs up to 5yr-100yr of simulation time, depending on the selected parameters (namely $`\tau `$).

If we take for example $`\rho _{sng}=0`$ (all subjects paired), $`\widehat{p}=1/30`$, $`\tau =1yr`$, and $`\beta =1day^1`$, the resulting time evolution of the infectives, $`I(t)`$, and susceptibles, $`S(t)`$, is similar to what can be obtained solving the classical $`SIR`$ differential equations Murr . However, the similarities are only qualitative, because in our scheme different runs for the same parameters give different positions for the infectives maximum peak occurrence for example. Even more, a small percentage of the realizations does not produce an epidemic; i.e the infection dies out taking just few individuals. This is an unexpected result from the point of view of mean field standard continuous models, however it does not seem unreasonable at all, considering that people, behavior and randomness are involved in real life. Thus statistically there is a low but non zero probability for the infection not to evolve with these parameters, while the standard SIR model would give an epidemic as unique, deterministic outcome. Statistically, these cases should be considered as fluctuations.

The results for several runs with the above parameters, but for $`\widehat{p}`$ varying in the range $`1/601/15`$, and for different populations sizes are presented in Fig. 1. There it can be seen that the probability for an epidemic to occur, changes abruptly from zero to a finite value, at the critical promiscuity $`\widehat{p}_c=0.9/30`$. We can see too that there is a non-zero probability for non-epidemic at values of $`\widehat{p}>\widehat{p}_c`$ as denoted by the points at the horizontal axis, showing an asymptotic very low number of death. At the same time, the asymptotic number of death increases very fast with $`\widehat{p}>\widehat{p}_c`$, for realizations that produce epidemics. The line in Fig. 1 is the average of asymptotic deaths calculated over all realizations which gave an epidemic (% of asymptotic death \> 1%). In what follows we show this average instead of plotting the individuals runs. Probably, the most interesting feature found in this work -not previously reported- is the epidemic threshold in terms of the promiscuity. The critical value of the population promiscuity, $`\widehat{p}_c`$, depends obviously on the values of the other parameters ($`\tau `$, $`\beta `$, and $`p_{sng}`$) as we will see.

In the same Fig. 1 it can be noted that the obtained results are not an effect of the finite size of the sample. Several realizations on different sized population are plotted there, and the coincidence of all data is quite evident.

Another aspect to take into account is the possibility of the epidemic evolution of being critically affected by the number of initially infected individuals, $`I(0)`$. Though it is clear that for a huge proportion of initially infectives, the evolution will drastically change, allowing for a small increment in the number of them, namely from 1 to 5, in samples of 10000 subjects –and even in a small population of 1000 subjects– gives the same results.

Up to here the results presented are for $`\rho _{sng}=0`$, i.e. the non singles case. How the results depend on this late parameter? Performing simulations for three different cases, i.e. $`\rho _{sng}=0`$, $`0.5`$, $`1`$, we can see that the qualitative behavior of the results is the same, with a displacement to higher values of $`\widehat{p}_c`$ as $`\rho _{sng}`$ increases. The results are plotted in Fig. 2, where the shift in the value of $`\widehat{p}_c`$ is observed, and also a slower evolution to high values of death as $`\widehat{p}`$ increases. This is an expected result: once one of the members of the couple gets infective, sooner or later the other gets too; therefore, the more people are in couples, the more effective is the propagation of the epidemic. We have to remark here that in the present model the individual promiscuity is independent of the marital status.

It is known from classical $`SIR`$ models (see Murr ) that the relevant parameter is $`\rho =a/r`$, where $`r`$ is the infectiveness and $`a`$ is the removal rate. We expect to verify the same for $`\beta `$ and $`\tau `$, so the relevant parameter should be their product. This was numerically checked for different values of $`\beta `$ and $`\tau `$ confirming the collapse of all data. Consequently the critical promiscuity depends on the product of $`\beta `$ and $`\tau `$ as can be observed in Fig 3, where $`\widehat{p}_c^2`$ as a function of $`(\beta \tau )^1`$ is plotted along with linear fittings for the three values of $`\rho _{sng}`$ studied. From that we have obtained the expression $`\widehat{p}_c^2\beta \tau =0.36,0.48,0.65`$ (respectively for $`\rho _{sng}=0,0.5,1`$) connecting the $`\widehat{p}`$, $`\beta `$, and $`\tau `$ parameters at the critical point.

As for practical purposes, we can test the threshold condition, obtained from our model, against HIV infection data. Assuming an infectivity $`\beta =0.1`$ Pet  and a life time $`\tau =5yr`$, we can roughly estimate $`\widehat{p}_c=0.045`$, this in turn means ($`p=(2/\pi )^{(1/2)}\widehat{p}`$ for a semi-Gaussian distribution) an average critical promiscuity of $`p=0.036`$, i.e one “excursion” every 28 days in the population average. Thus, this estimate is consistent with the outbreak of HIV infection among male homosexuals in the late 70’s in the US.

So far we have considered a semi-Gaussian distribution of promiscuity. It is known today that the web of sexual contacts has a power low distribution as shown in Stan  for a sample of the swedish population, so the natural question is: Are all the results presented here valid for an actual society or are they mere academic speculation with no practical application? It has been put forward for example that the scale-free structure of the sexual net make it susceptible for an epidemic to occur without any threshold SV . In order to verify this we have repeated some runs changing the semi-Gaussian distribution by a power-law distribution:

$$n(p)=\{\begin{array}{cc}0\hfill & \text{if }p<p_0\hfill \\ 2p_0^2p^3\hfill & \text{otherwise}\hfill \end{array}$$

and we have found again a threshold for the epidemic outbreak For this distribution the parameter $`p_0`$ has to be bigger than $`0.1`$ for an epidemic to occur for $`\beta =1`$ and $`\tau =1`$. The results can be observed in Fig. 4, where we plot the asymptotic number of death for the power law promiscuity distribution together with the Gaussian distribution. In order to compare both distribution we have normalized the promiscuity axis to the mean population promiscuity $`p`$. In this terms the onset of the epidemic are similar with a shift to smaller values in the power law case. Therefore the critical behavior is independent of the type of distribution. This can be explained because of the distribution cut-off; in the real world the net of contacts have no nodes (subjects) with infinity connectivity. In our specific model, the maximum possible promiscuity is 1 which means that the person goes out to meet someone everyday. Even in this extreme case he has a maximum for the number of possible encounters (less than 365 a year because he has to be accepted too). We think that, at the same time that our hypothesis it reasonably for a real population it gives an explanation for the apparent controversy between our results and the theoretical arguments against the existence of threshold SV .

## IV Conclusions

We have presented a model for the spread of sexual transmitted diseases, taking into account the social behavior. In spite of the simplistic way of modeling the social interactions, the model produce an outcome not previously reported in classical SIR models for infectious diseases of any kind, sexually transmitted or transmitted by other ways: a quantitative condition for the epidemic to occur. This threshold, called by epidemiologist, the basic reproductive number, was conjectured in the classical literature in an empirical way MA ; ML . Moreover, it is not predicted, nor consistent with classical $`SIR`$ models. On the other hand the present model gives a direct connection between disease and social parameters and the epidemic threshold. Being quantitative this connection could be of great utility to predict epidemics. The relevant parameters are four: two corresponding to epidemiological aspects and related to the disease, the probability of being infected in each sexual encounter $`\beta `$ and the average life time of the infectious individual $`\tau `$, and two related to social aspects: the distribution of sexual contacts of the population $`p_i`$, and the fraction of people that are not in stable couples. The knowledge of the last three would led us to determine the tolerated values for the infectivity $`\beta `$ to slow down and, why not, to stop the HIV infectious for example.

###### Acknowledgements.

The authors thank Coordena o de Aperfei oamento de Pessoal de N vel Superior (CAPES, Brasil) and Secretar a de Ciencia, Tecnolog a e Innovaci n Productiva (SETCIP, Argentina) for support.


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# Graviton oscillations in the two-brane world

## Abstract

We study the braneworld effective action in the two-brane Randall-Sundrum model. In the framework of this essentially-nonlocal action we reveal the origin of an infinite sequence of gravitational wave modes — the usual massless one as well as the tower of Kaluza-Klein massive ones. Mixing of the modes, which parametrically depends on the background value of the modulus of the extra dimension, can be interpreted as radion-induced gravitational-wave oscillations, a classical analogue to meson and neutrino oscillations. We show that these oscillations arising in M-theory-inspired braneworld setups could lead to effects detectable by gravitational-wave interferometers.

In recent years the old Kaluza-Klein idea of a world with additional dimensions has received new impacts from string-inspired attempts to resolve the hierarchy problem  (see  for reviews). Especially fruitful is the idea of implementing warped manifolds, for which the metric of the four-dimensional space-time can depend on the additional dimensions. The most popular models using warped geometries are the Randall-Sundrum (RS) models , where our observable Universe is considered as a four-dimensional brane embedded into a five-dimensional anti-De Sitter (AdS) bulk space.

The particular properties of the AdS geometry combined with the requirement of a $`_2`$-orbifold symmetry allow to describe the trapping of the graviton zero-mode on the four-dimensional brane . Displacing the second four-dimensional brane in the bulk , one can propose a resolution to the hierarchy problem. However, the two-brane models have some important additional features. The most interesting effects are the existence of massive graviton modes and the nontrivial dependence of the mixing between different graviton states on the inter-brane distance called the radion field.

In the following we assume that we live on the positive-tension brane, which is motivated by considering the RS setup as a simplified model for M-theory constructions, in which the standard-model fields usually reside on this brane (cf. ). The effects seen by an observer on the negative-tension brane will be analyzed in .

In our preceding paper  we have studied the four-dimensional effective action in the two-brane model. This action is a functional of two induced metrics and linearized radion fields on the two four-dimensional branes. Using the results of , we shall study here the effects of radion-induced graviton oscillations in the two-brane world and investigate their phenomenological consequences. For this purpose it will be sufficient to consider the sector of transverse-traceless modes, i. e. “graviton” modes, without making reference to the conformal modes of the metrics and the radions because these do not couple to the transverse-traceless modes at the linearized level. Nevertheless, a parametrical influence of the radion in its full nonlinear form on the transverse-traceless modes persists due to the dependence of the transverse-traceless sector of the action on the warp factor which is nothing but the non-perturbative generalization of the linearized radion. This dependence will turn out to have interesting phenomenological implications.

In the RS setup , the braneworld effective action is induced from the five-dimensional bulk spacetime as follows. We start with the theory having the action of the five-dimensional gravitational field with metric $`G=G_{AB}(x,y)`$, $`A=(\mu ,5),\mu =0,1,2,3`$, propagating in the bulk spacetime $`x^A=(x,y),x=x^\mu ,x^5=y`$, and matter fields $`\varphi `$ confined to the two branes $`\mathrm{\Sigma }_\pm `$,

$$S[G,g,\varphi ]=S_5[G]+S_4[G,g,\varphi ],$$
(1)
where the bulk-space part of the action is given by

$$S_5[G]=\frac{1}{16\pi G_5}\underset{M^5}{}d^5xG^{1/2}\left({}_{}{}^{5}R(G)2\mathrm{\Lambda }_5\right),$$
(2)
and the brane-part of the action is

$$S_4[G,g,\varphi ]=\underset{\pm }{}_{\mathrm{\Sigma }_\pm }d^4x\left(L_m(\varphi ,\varphi ,g)g^{1/2}\sigma _\pm +\frac{1}{8\pi G_5}[K]\right).$$
(3)
The branes are enumerated by the index $`\pm `$ and carry induced metrics $`g=g_{\mu \nu }(x)`$ and matter-field Lagrangians $`L_m(\varphi ,\varphi ,g)`$. The bulk part of the action (2) is characterized by the five-dimensional gravitational constant $`G_5`$ and the cosmological constant $`\mathrm{\Lambda }_5`$, while the brane parts (3) have four-dimensional cosmological constants $`\sigma _\pm `$. The bulk cosmological constant $`\mathrm{\Lambda }_5`$ is negative and, therefore, is capable of generating an AdS geometry, while the brane cosmological constants play the role of brane tensions and, depending on the model, can be of either sign. The Einstein-Hilbert bulk action (2) is accompanied by terms in (3) containing the jumps of extrinsic curvatures traces $`[K]`$ associated with both sides of each brane . Solving the five-dimensional Einstein equations with prescribed values of the four-dimensional metric on the branes, we have obtained in  the tree-level effective four-dimensional action.

In the RS two-brane setup, the fifth dimension has the topology of a circle labeled by the coordinate $`y`$, $`dyd`$, with an orbifold $`_2`$-identification of points $`y`$ and $`y`$. The branes are located at antipodal fixed points of the orbifold, $`y=y_\pm ,y_+=0,|y_{}|=d`$. They are empty, i. e. $`L_m(\varphi ,\varphi ,g_{\mu \nu })=0`$, and their tensions are opposite in sign and fine-tuned to the values of $`\mathrm{\Lambda }_5`$ and $`G_5`$,

$`\mathrm{\Lambda }_5=6/l^2,\sigma _+=\sigma _{}=3/(4\pi G_5l).`$ (4)
Then this model admits a solution to the Einstein equations with an AdS metric in the bulk ($`l`$ is its curvature radius),

$`ds^2=dy^2+e^{2|y|/l}\eta _{\mu \nu }dx^\mu dx^\nu ,`$ (5)
$`0=y_+|y|y_{}=d`$, and with a flat induced metric $`\eta _{\mu \nu }`$ on both branes . With the fine tuning (4) this solution exists for arbitrary brane separation $`d`$.

Now consider small metric perturbations $`\gamma _{AB}(x,y)`$ on the background of this solution ,

$`ds^2=dy^2+e^{2|y|/l}\eta _{\mu \nu }dx^\mu dx^\nu +\gamma _{AB}(x,y)dx^Adx^B.`$ (6)
Then this five-dimensional metric induces on the branes two four-dimensional metrics of the form

$`g_{\mu \nu }^\pm (x)=a_\pm ^2\eta _{\mu \nu }+\gamma _{\mu \nu }^\pm (x),`$ (7)
where the warp factors $`a_\pm =a(y_\pm )`$ are given by $`a_+=1`$ and $`a_{}=e^{d/l}a`$, and $`\gamma _{\mu \nu }^\pm (x)`$ are the perturbations by which the brane metrics $`g_{\mu \nu }^\pm (x)`$ differ from the (conformally) flat metrics of the RS solution (5). The variable $`a`$ represents the modulus — the global part of the radion field determining the interbrane separation.

In  we have derived the effective braneworld action in terms of the four-dimensional on-brane metrics (7) and non-local matrix-valued form factors. We call the part of the action quadratic in $`h_{\mu \nu }^\pm (x)`$ — the transverse-traceless parts of the full metric perturbations $`\gamma _{\mu \nu }^\pm (x)`$ on the branes — the graviton sector. It reads as the following $`2\times 2`$ quadratic form,

$$S_{\mathrm{grav}}[h_{\mu \nu }^\pm ]=\frac{1}{16\pi G_4}d^4x\frac{1}{2}𝐡^T\frac{𝐅(\mathrm{})}{l^2}𝐡,$$
(8)
in terms of columns of the metric perturbations

$$𝐡=\left[\begin{array}{c}h^+\\ h^{}\end{array}\right]$$
(9)
(T denotes their transposition into rows and we omit from now on the tensor indices) and the special nonlocal operator $`𝐅(\mathrm{})`$ (we also use $`G_4G_5/l`$). As was shown in Ref. , the operator $`𝐅(\mathrm{})`$ is a complicated non-linear function of the D’Alembert operator $`\mathrm{}`$, expressed by means of Bessel and Neumann functions of arguments $`l\sqrt{\mathrm{}}`$ and $`l\sqrt{\mathrm{}}/a`$. In this paper, we study in detail its properties in the *low-energy limit*, when $`l\sqrt{\mathrm{}}1`$ but when $`l\sqrt{\mathrm{}}/a`$ can take arbitrary values in view of the smallness of the parameter $`a=e^{d/l}`$ (large interbrane distances). In this limit the kernel of the action $`𝐅(\mathrm{})`$ reads

$$𝐅(\mathrm{})\frac{l^2\mathrm{}}{2}\left[\begin{array}{cc}1& \hfill 1/J_2[l\sqrt{\mathrm{}}/a]\\ 1/J_2[l\sqrt{\mathrm{}}/a]& \hfill \frac{2}{l\sqrt{\mathrm{}}a}\frac{J_1[l\sqrt{\mathrm{}}/a]}{J_2[l\sqrt{\mathrm{}}/a]}\end{array}\right].$$
(10)
A typical way to extract the particle content from an action with a matrix-valued kernel is its diagonalization in terms of normal modes. However, in view of the nonlocality of $`𝐅(\mathrm{})`$ the number of propagating modes enormously exceeds the number of entries in the $`2\times 2`$-matrix $`𝐅(\mathrm{})`$ and they do not diagonalize the quadratic action (8) in the usual sense. The propagating modes $`𝐡_i(x)=h_i(x)𝐯_i`$ are the zero modes of $`𝐅(\mathrm{})`$ which solve the matrix-valued nonlocal equation $`𝐅(\mathrm{})𝐡_i(x)=0`$. The consistency of the latter, $`det𝐅(\mathrm{})=0`$, yields a mass spectrum of the theory given by the roots of this equation, i. e. $`\mathrm{}=m_i^2`$, so that the $`h_i(x)`$ above are massive Klein-Gordon modes, $`(\mathrm{}m_i^2)h_i(x)=0`$, and the isotopic vectors of the propagating modes $`𝐯_i`$ are zero eigenvectors of $`𝐅(m_i^2)`$, $`𝐅(m_i^2)𝐯_i=0`$. This gives the Kaluza-Klein spectrum which contains the massless mode $`i=0`$, $`m_0=0`$, and the tower of massive modes with masses $`m_i=aj_i/l`$ given in the low-energy approximation of (10), $`a1`$, by the roots of the first order Bessel function, $`J_1(j_i)=0`$. The isotopic structure of their $`𝐯_i`$ is

$$𝐯_0=\frac{\sqrt{2}}{l}\left[\begin{array}{c}\mathrm{\hspace{0.17em}1}\\ a^2\end{array}\right],𝐯_i=\frac{\sqrt{2}a}{l}\left[\begin{array}{c}1/J_2(j_i)\\ 1\end{array}\right].$$
(11)
The action (8) is not, however, diagonalizable in the basis of these states because under the decomposition $`𝐡(x)=_{i=0}h_i(x)𝐯_i`$ (with off-shell coefficients $`h_i(x)`$) the cross terms intertwining different $`i`$-s are nonvanishing, $`𝐯_i^T𝐅(\mathrm{})𝐯_j0`$.

A crucial observation is, however, that the diagonal and nondiagonal terms of this expansion are linear and bilinear, respectively, in on-shell operators $`\mathrm{}m_i^2`$,

$`𝐯_i^T𝐅(\mathrm{})𝐯_i=\left(𝐯_i^T{\displaystyle \frac{d𝐅(\mathrm{})}{d\mathrm{}}}𝐯_i\right)_{\mathrm{}=m_i^2}(\mathrm{}m_i^2),`$ (12)
$`𝐯_i^T𝐅(\mathrm{})𝐯_j=M_{ij}(\mathrm{})(\mathrm{}m_i^2)(\mathrm{}m_j^2),ij,`$ (13)
where higher powers of $`(\mathrm{}m_i^2)`$ have been dropped in (12) and $`M_{ij}(\mathrm{})`$ is nonvanishing at both $`\mathrm{}=m_i^2`$ and $`\mathrm{}=m_j^2`$. Therefore, the nondiagonal terms of the action do not contribute to the residues of the Green’s function $`𝐆(\mathrm{})`$ of $`𝐅(\mathrm{})`$, which turns out to be given by direct products of the $`𝐯_i`$ and their transposes,

$$𝐆(\mathrm{})=\underset{i=0}{}\frac{𝐯_i𝐯_i^T}{\mathrm{}m_i^2},$$
(14)
the normalization of $`𝐯_i`$ being chosen in such a way as to render a unit coefficient of $`(\mathrm{}m_i^2)`$ in (12).

In passing, we note that the problem of non-orthogonal physical modes $`𝐯_i`$ is well known in the theory of atomic and nuclear resonances , where these modes are called Siegert states as opposed to the so-called Kapur-Peierls states, $`𝐛_s(\mathrm{})`$, which diagonalize the matrix Hamiltonian (the analogue of our $`𝐅(\mathrm{})`$), $`𝐅(\mathrm{})𝐛_s(\mathrm{})=\lambda _s(\mathrm{})𝐛_s(\mathrm{})`$, $`s=1,2`$, $`𝐛_s^T(\mathrm{})𝐛_s^{}(\mathrm{})=\delta _{ss^{}}`$. In this formalism the Siegert states and their masses (energy levels) arise as zeroes of the eigenvalues, $`\lambda _s(m_i^2)=0`$, and turn out to be related to the Kapur-Peierls states, $`𝐯_0𝐛_1(m_0^2)`$, $`𝐯_i𝐛_2(m_i^2)`$, $`i0`$, up to some nontrivial normalization coefficients. The details of this formalism will be presented in .

The above method provides us with the conventional particle interpretation of the propagating modes of the nonlocal operator $`𝐅(\mathrm{})`$ and their role in its Green’s function (14) mediating the gravitational effect of matter sources. Amended by the matter action on the branes (cf. ) the effective action of the graviton sector reads

$`S[h_{\mu \nu }^\pm ]={\displaystyle d^4x\left(\frac{1}{32\pi G_4}𝐡^T\frac{𝐅(\mathrm{})}{l^2}𝐡+\frac{1}{2}𝐡^T𝐓\right)},`$ (15)
where $`𝐓`$ is the column vector of the stress-energy tensors on the branes. Varying this action with respect to $`𝐡`$ we obtain the linearized equations of motion, their solution $`𝐡=8\pi G_4l^2𝐆_{\text{ret}}𝐓`$ being expressed in terms of the retarded version of the Green’s function (14).

We shall now restrict ourselves to observers living on the $`\mathrm{\Sigma }_+`$-brane (“visible brane”). For simplicity we also restrict our attention to frequencies below the mass threshold of the second massive mode $`m_2`$. Then using the spectral representation (14) and the structure of $`𝐯_{0,1}`$ given by (11) we find for $`h^+`$,

$$h^+=\frac{16\pi G_4}{\mathrm{}}|_{\mathrm{ret}}(T^++a^2T^{})\frac{16\pi G_4}{\mathrm{}m_1^2}|_{\mathrm{ret}}\left(\frac{a^2}{𝒥_2^2}T^+\frac{a^2}{𝒥_2}T^{}\right),$$
(16)
where $`𝒥_2J_2[lm_1/a]0.403`$. We consider astrophysical sources at $`𝐱=0`$ on both branes of equal intensity with a harmonic time dependence $`T^\pm (t,𝐱)=\mu e^{i\omega t}\delta (𝐱)`$. If the frequency of the source is above the mass threshold of the massive mode, i. e. $`\omega >m_1`$, both modes, the massless and the first massive one, are excited and produce long range gravitational waves. At distance $`r`$ from the source the waves on each brane are given by a mixture of massless and massive spherical waves. On the $`\mathrm{\Sigma }_+`$-brane this superposition is given by the sum of the contributions

$`h^+[T^+]`$ $`=Ae^{i\omega t}\left(e^{i\omega r}+{\displaystyle \frac{a^2}{𝒥_2^2}}e^{i\sqrt{\omega ^2m_1^2}r}\right),`$ (17)
$`h^+[T^{}]`$ $`=Aa^2e^{i\omega t}\left(e^{i\omega r}{\displaystyle \frac{1}{𝒥_2}}e^{i\sqrt{\omega ^2m_1^2}r}\right),`$ (18)
of sources on the $`\mathrm{\Sigma }_+`$\- and $`\mathrm{\Sigma }_{}`$-brane, respectively, where $`A=4G_4\mu /r`$ is the amplitude of the massless mode produced on the $`\mathrm{\Sigma }_+`$-brane. The amplitudes detected by a gravitational-wave interferometer are given by the absolute values of (17) and (18),

$`\left|h^+[T^+]\right|`$ $`=𝒜^+\left[1{\displaystyle \frac{4a^2𝒥_2^2}{(𝒥_2^2+a^2)^2}}\mathrm{sin}^2\left({\displaystyle \frac{\pi r}{L}}\right)\right]^{1/2},`$ (19)
$`\left|h^+[T^{}]\right|`$ $`=𝒜^{}\left[1+{\displaystyle \frac{4𝒥_2}{(𝒥_21)^2}}\mathrm{sin}^2\left({\displaystyle \frac{\pi r}{L}}\right)\right]^{1/2}.`$ (20)
Here $`L`$ is the oscillation length of the amplitude modulation of the gravitational wave (GW),

$$L=2\pi \left(\omega \sqrt{\omega ^2m_1^2}\right)^1\frac{2\pi }{m_1},$$
(21)
where the approximation corresponds to $`m_1\omega `$. The pre-factors of the amplitudes (19) and (20) are given by

$`𝒜^+`$ $`=\left(1+a^2/𝒥_2^2\right)AA,`$ (22)
$`𝒜^{}`$ $`=\left(1/𝒥_21\right)a^2A1.5a^2A,`$ (23)
where the approximations are valid in the limit $`a1`$. We find oscillations in the amplitudes of the waves from both sources. For a GW produced by $`T^+`$, Eq. (19), the oscillation is suppressed by a factor of $`a^2`$ compared to the constant part of the amplitude in the limit of large brane separation, $`a1`$. The amplitude of the GW produced by $`T^{}`$ (20) is totally oscillating, regardless of the inter-brane distance.

We can express the oscillation length of these radion-induced gravitational wave oscillations (RIGO’s) through the AdS radius $`l`$ and the warp factor $`a`$,

$$L=\frac{2\pi }{j_1}\frac{l}{a}1.6\frac{l}{a},$$
(24)
where $`j_13,831`$ ist the first root of $`J_1`$. The oscillation length is inverse proportional to $`a`$. Graviton oscillations become observable when the oscillation length is of the same size as the arm length of a GW detector. For the ground-based interferometric detectors this requirement corresponds to $`L10^3\mathrm{m}`$. Combining this with the constraint on the maximal AdS radius $`l`$ from sub-millimeter test of gravity $`l10^4\mathrm{m}`$ , we find an upper limit on the warp factor $`a10^7`$ for the oscillation length to be detectable. Inserting this into the ratio of the amplitudes (22) and (23) we find

$$𝒜^{}/𝒜^+10^{14}.$$
(25)
Therefore, the amplitude of a wave originating from a source on the (“hidden”) $`\mathrm{\Sigma }_{}`$-brane with oscillations which are sufficiently long to be detectable is strongly suppressed compared to a GW stemming from a source on the $`\mathrm{\Sigma }_+`$-brane itself. A strongly oscillating wave has to be generated by a source 14 orders of magnitude stronger than that of a weakly oscillating one in order to be of the same magnitude, which at first sight makes the detection of RIGO’s impossible.

However, this requirement may actually be fulfilled in brane-world setups motivated by M-theory compactifications. In these, the Calabi-Yau volume $`V`$ is smaller at the position of the hidden brane than at the visible brane . For example, in the M-theory solution of  the relation between $`V`$ and the warp factor is given by $`V(y)a^6(y)`$. The vacuum expectation value (vev) of the gaugino condensate on the hidden brane, $`\eta `$, depends on $`V(y_{})`$ as  $`\eta V^{9/2}\mathrm{exp}(V𝒮)`$, where $`𝒮`$ is a positive function of the Calabi-Yau moduli, the unified gauge coupling and its renormalization-group $`\beta `$-coefficient. Therefore, $`\eta `$ may become very large when $`V(y_{})`$ becomes small. On the other hand, the amplitude of GW’s radiated by cosmic strings is proportional to the vev squared of the associated symmetry breaking because the quadrupole moment of a cosmic string is given by $`\mu =\mathrm{\Gamma }\eta ^2/\omega ^3`$, where $`\mathrm{\Gamma }50\mathrm{}100`$ is a numerical coefficient depending on the trajectory and shape of the string loop, and $`\omega `$ is the characteristic frequency of string oscillations . Thus the large gaugino vev can lead to the production of strong-amplitude GW’s on the hidden brane, easily compensating the damping factor (25) .

RIGO’s are in principle a generic feature of every higher-dimensional spacetime model as there will always occur amplitude modulations in GW’s, which are a mixture of a massless mode and KK modes. In particular, their occurrence is not affected by modulus stabilization. However, in traditional models with flat extra dimensions, the mass of the first KK mode is so big that it will neither be produced by astrophysical sources nor lead to oscillation lengths of macroscopic size. In contrast to this, warped geometries allow KK-mode masses which are so low that they can lead to oscillations of detectable length. In particular, waves from sources on the hidden brane show strong oscillations on the visible brane. Even without assuming particularly strong sources on the hidden brane it is conceivable to find setups which combine the requirements of small KK masses and strong amplitude modulations of GW’s. One of such setups is the Kogan-Mouslopoulos-Papazoglou version  of the Karch-Randall model  with two AdS4 branes embedded in AdS5. In this model the massless graviton and the lightest massive graviton are coupled to matter with nearly equal strength and, therefore, produce strong oscillations, which are, unfortunately, not observable because of the big oscillation length exceeding the horizon of the AdS brane. In summary, RIGO’s could be an effect which is suitable for verifying the existence of extra dimensions in the paradigm of warped braneworlds.

A.O.B. and A.Yu.K. are grateful for the hospitality of the Theoretical Physics Institute, University of Cologne, where a major part of this work has been done due to the support of the DFG grant 436 RUS 113/333/0-2. A.O.B. is also grateful to the University of Munich, where the final stage of this work was done under the grant SFB 375. The work of A.O.B. was also supported by the Russian Foundation for Basic Research under the grant No 02-02-17054 and by the grant of Leading Scientific Schools 1578.2003.2 , while A.Yu.K. was supported by the RFBR grant No 02-02-16817 and by the scientific school grant No 2338.2003.2 of the Russian Ministry of Industry, Science and Technology. A.R. is supported by the DFG Graduiertenkolleg “Nonlinear Differential Equations”.