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# Comparative study of metal cluster fission in Hartree-Fock and LDA

## I Introduction

Fission of charged atomic clusters occurs when repulsive Coulomb forces, arising due to the excessive charge, overcome the electronic binding energy of the cluster Sattler81 ; Naher97 ; Yannouleas99 . This mechanism of the cluster fission is in a great deal similar to the nuclear fission phenomena. Experimentally, multiply charged metal clusters can be observed in the mass spectra when their size exceeds the critical size of stability, which depends on the metal species and cluster charge Brechignac89 ; Brechignac90 ; Brechignac91 ; Brechignac94 ; Martin84 ; Martin92 . For clusters above critical size, simple evaporation of neutral species is the dominant fragmentation channel, while below the critical size, fission into two charged fragments is more probable. At a low temperature fissioning clusters can be metastable above a certain size, because of the existence of a fission barrier.

Initially, theoretical studies of cluster stability were based on pure energetic criteria that only involved the energies of the initial and the final states Tomanek83 ; Iniguez86 ; Rao87 . Later, a simple one center Liquid Drop Model (LDM), which was initially suggested by Lord Rayleigh in 1882 Rayleigh1882  and later widely used in nuclear physics, was adapted to charged metal clusters Saunders92 . In this model, one introduces the ”fissility parameter”, $`X=E_{Coul}^{shere}/2E_{Surf}^{sphere}`$, which is proportional to the ratio of the Coulomb to surface energy of charged spherical liquid drop Rayleigh1882 . The fissility parameter distinguishes the situations when cluster is unstable, metastable, or stable. The investigation of the Rayleigh instabilities in multiply charged sodium clusters has been done in Guet01a , where reasonable agreement with experimental data was found.

In spite of the fact that the simple LDM qualitatively describes the fission process it fails to reproduce experimental data in full detail. This happens because the LDM does not take into account shell effects. It has been shown that the shell effects are important in nuclear fission Eisemberg\_and\_Greiner  and even more important in fission of metal clusters Brechignac94 . One can describe the shell effects in metal clusters using the Shell Correction Method (SCM), originally developed in nuclear physics Strutinsky67 ; Strutinsky68 ; Eisemberg\_and\_Greiner . This method was adapted for metal clusters in Nakamura90 ; Yannouleas93a ; Reimann93 ; Koizumi93 ; Yannouleas95 ; Frauendorf96 .

The asymmetric two-center-oscillator shell model (ATCOSM), introduced in Maruhn72  for nuclear fission is quite successful in prediction of the fission barriers. This model was also applied for the description of metal cluster fission Yannouleas95a . Although ATCOSM method uses single electron model potential it has the significant advantage in comparison to other models allowing one simple shape parametrization and an independent variation of deformations in the parent and daughter clusters Yannouleas95a .

The microscopic description of energetics and dynamics of metal cluster fission process based on molecular dynamic (MD) simulations has been performed in Barnett91 ; Brechignac94a ; Montag95a ; Guet01  using the local-spin-density-functional method. This method is, however, strongly restricted by the cluster size, because of computational difficulties, and thus is usually applied to the small metal clusters with the number of atoms $`N20`$.

Fission process of metal clusters can be also simulated on the basis of the jellium model, which does not take into account the detailed ionic structure of the cluster core. Jellium model considers the electrons in the usual quantum mechanical way, but approximates the cluster core potential by the potential of the homogeneous positively charged background and, therefore, is better applicable for lager cluster sizes (see e.g. Ekard-book  for review). Most of the electronic structure calculations of the jellium metal clusters have been performed using self-consistent Kohn-Sham Local Density Approximation (LDA) Kohn-Sham . The LDA jellium calculations for metal cluster fission can be grouped Yannouleas95a  into two categories according to the fragment shape parametrization, namely, the two-intersected-spheres jellium Saito87 ; Saito88 ; Knospe93  and variable-necking-in parametrization Garcias94 ; Garcias95 ; Koizumi95 . It has been shown that the cluster shape parametrization must be flexible enough to account for the majority of effects generated by the shell structure of the parent and daughter clusters, which in general have not spherical but deformed shapes Yannouleas95a .

The important feature of the LDA method consists in the fact that it takes into account many-electron correlations via the phenomenological exchange-correlation potential (see e.g. Parr-book ; Fulde-book  for review). However, so far, there has not been found the unique potential, universally applicable for different systems and conditions. As a result there is a ”zoo of potentials” zoo  valid for special cases. These potentials, of course, do exist in principle as unique quantities but are not actually understood, so they cannot serve as a satisfactory basis for achieving a physical interpretation.

Alternatively, one can develop direct ab initio methods for the description of electronic properties of metal clusters. It can be achieved by using the Hartree-Fock (HF) approximation and by the construction on its basis the systematic many-body theories such as the random phase approximation with exchange Amusia90 , many-body perturbation theory or the Dyson equation method Chernysh88 ; Grib90 ; Ivanov96 . Based on fundamental physical principles these models can be refined by extending the quality of the approximations, while the physical meaning of the effects included are clearly demonstrated and thus give more accurate characteristics of metal clusters than LDA.

Originally, the Hartree-Fock model for the metal cluster electron structure has been worked out in the framework of spherically symmetric jellium approximation in GJ92 ; IIKZ93 . It is valid for the clusters with closed electronic shells that correspond to magic numbers (8, 20, 34, 40,…). On the basis of the Hartree-Fock approach the dynamic jellium model has been proposed GSG99 ; GISG00 . This model treats simultaneously the vibrational modes of the ionic jellium background, the quantized electron motion and the interaction between the electronic and the ionic subsystems. In particular, the dynamic jellium model allows to describe the widths of electron excitations in metal clusters beyond the adiabatic approximation. The open-shell two-center jellium Hartree-Fock approximation valid for metal clusters with arbitrary number of the valence electrons has been developed in Lyalin00 ; Lyalin01a . The two-center jellium HF method treats the quantized electron motion in the field of the spheroidal ionic jellium background in the spheroidal coordinates. This method has been generalized and adopted to study of the metal clusters fission process in our recent work Lyalin01b , where barrier for the symmetric fission cannel $`Na_{18}^{2+}2Na_9^+`$ was calculated.

In the present work we investigate the role of the exchange and correlation effects in metal cluster fission process on the basis of both the Hartree-Fock and LDA methods. Both symmetric and asymmetric fission channels for the $`Na_{10}^{2+}`$ and $`Na_{18}^{2+}`$ parent clusters are considered. Comparison of results of the two approaches allows us to illustrate the importance of the exchange component of the many-electron interaction in the fission process and make important conclusion about the relative role of the two different channels of the reaction.

The atomic system of units, $`|e|=m_e=\mathrm{}=1`$, has been used throughout the paper, unless other units not-indicated.

## II Theoretical methods

### II.1 Two-center jellium model and cluster shape parametrization

According to the main postulate of the jellium model, the electron motion in a metallic cluster takes place in the field of the uniform positive charge distribution of the ionic background. For the parametrization of the ionic background during the fission process we consider the model in which the initial parent cluster having the form of the ellipsoid of revolution (spheroid) splits into two independently deformed spheroids of smaller size Lyalin01b . The two principal diameters $`a_k`$ and $`b_k`$ of the spheroids can be expressed via the deformation parameter $`\delta _k`$ as

$$a_k=\left(\frac{2+\delta _k}{2\delta _k}\right)^{2/3}R_k,b_k=\left(\frac{2\delta _k}{2+\delta _k}\right)^{1/3}R_k.$$
(1)
Here partial indexes $`k=0,1,2`$ correspond to the parent cluster ($`k=0`$) and the two daughter fragments ($`k=1,2`$), $`R_k`$ ($`k=0,1,2`$) are the radii of the corresponding undeformed spherical cluster. The deformation parameters $`\delta _k`$ characterize the families of the prolate ($`\delta _k>0`$) and the oblate ($`\delta _k<0`$) spheroids of equal volume $`V_k=4\pi a_kb_k^2/3=4\pi R_k^3/3`$.

The radii of the parent and the resulting non overlapping daughter fragments are equal to $`R_k=r_sN_k^{1/3}`$, where $`N_k`$ is the number of atoms in the $`k`$th cluster, and $`r_s`$ is the Wigner-Seitz radius. For sodium clusters, $`r_s=4.0`$, which corresponds to the density of the bulk sodium. For overlapping region the radii $`R_1(d)`$ and $`R_2(d)`$ are functions of the distance $`d`$ between the centers of mass of the two fragments. They are so determined that the total volume inside the two spheroids equals the volume of the parent cluster $`4\pi R_0^3/3`$.

The ions charge density $`\rho (𝐫)`$ is kept uniform including the overlapping-spheroids region,

$$\rho (𝐫)=\{\begin{array}{cc}\rho _c,\hfill & (x^2+y^2)/b_1^2+(z+d/2)^2/a_1^21\hfill \\ \rho _c,\hfill & (x^2+y^2)/b_2^2+(zd/2)^2/a_2^21\hfill \\ 0,\hfill & \text{otherwise}.\hfill \end{array}$$
(2)
Here $`\rho _c=Z_0/V_0`$ is the ionic charge density inside the cluster and $`Z_0`$ is the total charge of the ionic core.

The electrostatic potential $`U_{core}(𝐫)`$ of the ionic background can be determined from the solution of the corresponding Poisson equation:

$$\mathrm{\Delta }U_{core}(𝐫)=4\pi \rho (𝐫).$$
(3)
### II.2 Hartree-Fock and LDA formalism

The Hartree-Fock equations can be written out explicitly in the form (see, e.g., Lindgren ):

$$\left(\mathrm{\Delta }/2+U_{core}+U_{HF}\right)a>=\epsilon _aa>.$$
(4)
The first term here represents the kinetic energy of electron $`a`$, and $`U_{core}`$ its attraction to the cluster core. The Hartree-Fock potential $`U_{HF}`$ represents the average Coulomb interaction of electron $`a`$ with the other electrons in the cluster, including the non-local exchange interaction, and $`\epsilon _a`$ describes the single electron energy.

According to the Density Functional Theory (DFT), the ground state energy is a minimum for the exact density of the functional of the density of the system Hohenberg-Kohn . A self-consistent method for calculation of the electronic states of many-electron systems was proposed by Kohn and Sham Kohn-Sham . This method leads to the Kohn-Sham LDA self consistent equations, which are similar to the Hartree equations:

$$\left(\mathrm{\Delta }/2+U_{core}+U_H+V_{xc}\right)a>=\epsilon _aa>.$$
(5)
Here $`U_H`$ is the Hartree potential, which represents the direct Coulomb interaction of electron $`a`$ with the other electrons in the cluster, but does not take into account the non-local exchange effects, while $`V_{xc}`$ is the phenomenological density dependent local exchange-correlation potential. In the present work we use the Gunnarsson and Lundqvist model Gunnarsson  for the LDA electron exchange-correlation energy density $`ϵ_{xc}`$, which reads as

$$ϵ_{xc}(\rho _{el}(𝐫))=\frac{3}{4}\left(\frac{9}{4\pi ^2}\right)^{1/3}\frac{1}{r_s(𝐫)}0.0333G\left(r_s(𝐫)/11.4\right).$$
(6)
Here $`r_s(𝐫)=(3/4\pi \rho _{el}(𝐫))^{1/3}`$ is a local Wigner-Seitz radius, while $`\rho _{el}(𝐫)`$ is the electron density in the cluster, and the function $`G(x)`$ is defined by following relation:

$$G(x)=(1+x^3)\mathrm{ln}\left(1+\frac{1}{x}\right)x^2+\frac{x}{2}\frac{1}{3}.$$
(7)
The exchange-correlation energy density $`ϵ_{xc}(\rho _{el}(𝐫))`$, defines the LDA exchange-correlation potential $`V_{xc}(\rho _{el}(𝐫))`$ as

$`V_{xc}(\rho _{el}(𝐫))`$ $`=`$ $`{\displaystyle \frac{\delta \left[\rho _{el}(𝐫)ϵ_{xc}(\rho _{el}(𝐫))\right]}{\delta \rho _{el}(𝐫)}}=`$
$`\left({\displaystyle \frac{9}{4\pi ^2}}\right)^{1/3}{\displaystyle \frac{1}{r_s(𝐫)}}0.0333\mathrm{ln}\left(1+{\displaystyle \frac{11.4}{r_s(𝐫)}}\right).`$
The Hartree-Fock (4) and LDA (5) equations have been solved in the system of the prolate spheroidal coordinates as a system of coupled two-dimensional second order partial differential equations. The partial differential equations have been discretized on a two-dimensional grid and the resulting system of linear equations has been solved numerically by the successive overrelaxation method SOR . This technique is different from that we have used in our previous works Lyalin00 ; Lyalin01a ; Lyalin01b , where the expansion of wave functions and potentials over spheroidal harmonics in the prolate and oblate spheroidal coordinates in one dimension and a numerical expansion for the second dimension have been carried out. The third dimension, the azimuthal angle, has been treated analytically in both methods. Our calculations show that the partial-expansion method is effective for slightly deformed systems, for which only few terms in the expansion are necessary to take into account in order to achieve sufficient accuracy. However, for strongly deformed systems, or process like fission, the direct two-dimensional integration is more efficient.

The important characteristic of the cluster, which defines its stability is the total energy $`E_{tot}`$. The total energy of the cluster is equal to the sum of the electrostatic energy of the ionic core $`E_{core}`$ and the energy of the valence electrons $`E_{el}`$:

$$E_{tot}=E_{core}+E_{el}.$$
(9)
The electrostatic energy of the cluster ionic core is equal to

$$E_{core}=\frac{1}{2}_V\rho (𝐫)U_{core}(𝐫)d𝐫.$$
(10)
In the Hartree-Fock approximation, the electronic energy $`E_{el}`$ is given by the general expression Lindgren :

$`E_{el}^{HF}`$ $`=`$ $`{\displaystyle \underset{a}{}}<a\mathrm{\Delta }/2+U_{core}a>+`$ (11)
$`{\displaystyle \frac{1}{2}}{\displaystyle \underset{abk}{}}q_aq_b\left[c(abk)F^k(a,b)+d(abk)G^k(a,b)\right],`$
where $`a`$ and $`b`$ run over all shells. The values $`F^k(a,b)`$ and $`G^k(a,b)`$ in the Eq. (11) are the Coulomb and exchange Slater integrals, $`q_a`$ and $`q_b`$ are the occupation numbers for orbitals $`a`$ and $`b`$, respectively. The Hatree-Fock coefficients $`c(abk)`$ and $`d(abk)`$ for the Coulomb and exchange energy contributions depend on the occupation numbers (see for details Lindgren ).

In the framework of LDA the electronic energy of the system is given by Hohenberg-Kohn ; Kohn-Sham :

$`E_{el}^{LDA}`$ $`=`$ $`{\displaystyle \underset{a}{}}<a\mathrm{\Delta }/2+U_{core}a>+`$ (12)
$`{\displaystyle \frac{1}{2}}{\displaystyle \frac{\rho _{el}(𝐫)\rho _{el}(𝐫^{})}{|𝐫𝐫^{}|}d𝐫d𝐫^{}}+{\displaystyle \rho _{el}(𝐫)ϵ_{xc}(\rho _{el}(𝐫))d𝐫},`$
where the latter term represents the exchange-correlation energy.

## III Numerical results

Let us present and discuss the results of calculations performed in the model described above. We start our consideration with the analysis of electronic configurations and occupation numbers alterations during the fission processes of the doubly charged sodium clusters $`Na_{10}^{2+}`$ and $`Na_{18}^{2+}`$, which we perform using the two overlapping sphere parametrization model. The second part of our discussion is devoted to the cluster energetics and formation of fission barriers, for the fission channels considered. We compare the results obtained for the two overlapping spheres and the two overlapping spheroids parametrization, as well as the variable-necking-in type of the shape parametrization and demonstrate the crucial importance of the cluster shape deformations in the fission process.

Figures 13 show the Hartree-Fock single-electron energies $`\epsilon _i`$ as a function of the fragment separation distance $`d`$ for the following asymmetric $`Na_{10}^{2+}Na_7^++Na_3^+`$, $`Na_{18}^{2+}Na_{15}^++Na_3^+`$ and symmetric $`Na_{18}^{2+}2Na_9^+`$ channels respectively, when both parent and daughter clusters are assumed to be spherical, and, hence, for any $`d`$ the deformation parameters are equal to zero $`\delta _0=\delta _1=\delta _2=0`$. The snapshots of the cluster shape evolution during the fission are shown on top of each figure.

The initial electronic configuration for the parent $`Na_{10}^{2+}`$ cluster is $`1\sigma ^22\sigma ^21\pi ^4`$, where $`2\sigma 1\pi `$ level is degenerated, due to spherical symmetry of the system with closed electronic shells. With increasing fragments separation distance $`d`$, the spherical symmetry of the parent cluster breaks down, that results in splitting of the single electron energy levels according to projection of the angular momentum along the $`z`$-axis. A similar splitting of the energy levels has been studied for deformed nuclei (see e.g. Migdal ) and clusters Lyalin00 ; Lyalin01a . For high enough separation distances beyond the scission point, indicated by vertical arrow A in figure 1, energy levels approach to their limiting values marked by horizontal lines on the right hand side of the figure, being the electron energy levels of the free fission fragments $`Na_7^+`$ ($`1\sigma ^21\pi ^4`$) and $`Na_3^+`$ ($`1\sigma ^2`$).

The electronic configuration and the orbital occupation numbers for $`Na_{18}^{2+}`$ cluster exhibits several alterations during the fission process, as it is shown in figures 2 and 3. This happens due to the fact that different electronic configurations minimize the total energy of the cluster at different separation distances. The parent cluster $`Na_{18}^{2+}`$ has the initial electronic configuration $`1\sigma ^22\sigma ^21\pi ^42\pi ^23\sigma ^21\delta ^4`$. Following to the asymmetric channel of fission $`Na_{18}^{2+}Na_{15}^++Na_3^+`$ (see figure 2) the new configuration $`1\sigma ^22\sigma ^21\pi ^43\sigma ^24\sigma ^21\delta ^4`$ becomes preferable, when two electrons transfer from the half-filled $`2\pi `$ state to initially unoccupied $`4\sigma `$ state. This happens for the separation distance $`d14.2`$ a.u. (marked in figure 2 by the solid vertical arrow A) before the scission point (vertical arrow B) $`d=15.3`$ a.u. The order of the energy levels manifests several re-distributions during the fission process, and finally for high enough separation distance ($`d>25`$ a.u.), its energy levels correspond to the free fission fragments $`Na_{15}^+`$ ($`1\sigma ^22\sigma ^21\pi ^43\sigma ^21\delta ^4`$ ) and $`Na_3^+`$ ($`1\sigma ^2`$).

For the symmetric fission channel $`Na_{18}^{2+}2Na_9^+`$ (figure 3) the energy levels show even more complicated behaviour. Thus, for the separation distance $`d0.7`$ a.u. (marked in figure 3 by solid vertical arrow A) the new intermediate configuration $`1\sigma ^22\sigma ^21\pi ^41\delta ^22\pi ^43\sigma ^2`$ becomes preferable, when two electrons transfer from the occupied $`1\delta `$ to the half-filled $`2\pi `$ state. Further increasing of the separation distance, leads to the transition of the two residual $`1\delta `$ electrons to the initially unoccupied $`4\sigma `$ state for $`d9.25`$ a.u. (marked in figure 3 by the solid vertical arrow B) forming the final electronic configuration $`1\sigma ^22\sigma ^21\pi ^43\sigma ^22\pi ^44\sigma ^2`$ before the scission point (vertical arrow C) $`d=16.64`$ a.u. The order of the energy levels manifests several re-distributions during the fission process, and finally for high enough separation distance ($`d>25`$ a.u.), its ordering corresponds to $`1\sigma 2\sigma 1\pi `$ which determined by the magic spherical $`Na_9^+`$ products. They are doubly degenerated as compared to the initial configuration, since there are two $`Na_9^+`$ fragments in the system. Such a behaviour of the HF levels as a function of $`d`$ is quite similar to those following from the ATCOSM simulations Yannouleas95a .

Figure 4 presents fission barriers for the asymmetric channel $`Na_{10}^{2+}Na_7^++Na_3^+`$ as a function of the fragments separation distance $`d`$. In order to perform the accurate comparison of fission barriers derived in the two-center deformed jellium HF and LDA models with the ATCOSM results Yannouleas95a , we have used two different type of shape parametrization. Thus, the upper part in figure 4 shows the barriers for fission of a spherical parent cluster into two spherical daughter fragments (i.e. $`\delta _0=\delta _1=\delta _2=0`$ in our model). This type of parametrization, known as the two-intersected spheres parametrization, was used in many works Saito87 ; Saito88 ; Knospe93 . The low part in figure 4 shows fission barriers derived on the basis of parametrization accounting for an independent deformation of parent and daughter clusters in order to minimize the total energy of the system for any distance $`d`$. The evolution of cluster shape during the fission process is shown for the HF and LDA models on tops of the corresponding figures. Note, that the variable-necking-in parametrization has been used in the ATCOSM calculation Yannouleas95a .

Solid lines in figure 4 are the result of the two-center jellium HF model, while dashed curves have been calculated in LDA. Dash-dotted lines show the ATCOSM barriers calculated in Yannouleas95a . The zero of energy put at $`d=0`$.

Figure 4 (a) demonstrates a good agreement of the HF and ATCOSM fission barriers heights $`\mathrm{\Delta }_{HF}=\mathrm{\Delta }_{ATCOSM}=0.95`$ eV. The LDA value for the fission barrier, $`\mathrm{\Delta }_{LDA}=1.30`$ eV, slightly exceeds the HF and ATCOSM ones. In HF and LDA schemes the fission barrier maximum is located just behind the scission point (marked by vertical arrow A).

The two-intersected spheres parametrization is not adequate for the description of the process $`Na_{10}^{2+}Na_7^++Na_3^+`$, because $`Na_7^+`$ daughter fragment has an open-shell electronic structure, and therefore its shape is not spherical because it undergoes Jahn-Teller distortion Frauendorf96 . The deformed jellium Hartree-Fock and LDA calculations show that the ground state of the $`Na_7^+`$ cluster has the oblate shape with the deformation parameter $`\delta _1=0.68`$. This value is in a good agreement with other theoretical estimates Lyalin00 . The oblate shape deformation of the daughter cluster reduces the final total energy of the system $`E_{tot}`$ by $`1.32`$ eV for the HF, and by $`1.05`$ eV for the LDA model calculations, in comparison with the spherical case.

Part (b), figure 4 shows fission barriers for the asymmetric channel $`Na_{10}^{2+}Na_7^++Na_3^+`$, when spheroidal deformations of the parent and daughter clusters are taken into account. We have minimized the total energy of the system over the parent and daughter fragments deformations with the aim to find the fission pathway corresponding to the minimum of the fission barrier. We have also used the assumption of continuous shape deformation during the fission process. The deformation of the cluster fragments changes drastically the fission energetics in comparison with what follows from the two-intersected spheres model. In the framework of the two-center deformed jellium Hartree-Fock approximation, the parent cluster $`Na_{10}^{2+}`$ becomes unstable towards the asymmetric channel $`Na_{10}^{2+}Na_7^++Na_3^+`$.

The LDA simulations with deformation of the daughter fission fragments take into account the decrease of the total energy of the system (see figure 4b). In particular, this results in the appearance of the local minimum in the energy curve at $`d=7.2`$ a.u., corresponding to the formation of the super deformed asymmetric prolate shape of the parent $`Na_{10}^{2+}`$ cluster before the scission point A. The latter is located at $`d=10.4`$ a.u. The allowance for deformation of the parent cluster and the fission fragments reduces the LDA fission barrier up to the value $`\mathrm{\Delta }_{LDA}=0.16`$ eV, which is in rather poor agreement with the result of ATCOSM $`\mathrm{\Delta }_{ATCOSM}=0.52`$ eV.

It is necessary to note that the shape of the cluster fragments in ATCOSM has been parametrized by two spheroids of revolution connected by a smooth neck Yannouleas95a . Our calculations show that the oblate shape of $`Na_7^+`$ fragment is formed at the initial stage of fission process, for separation distances before the scission point. Moreover, in the vicinity of the scission point, where the interaction between the two daughter fragments $`Na_7^+`$ and $`Na_3^+`$ is strong, the oblate $`Na_7^+`$ fragment is even more deformed than a free one. This means that it is more favourable for two fragments to split at shorter distances rather than to be connected by a smooth neck, making the system more prolate. This fact explains why using of necking type of shape parametrization, leads to the higher barrier as compare to our parametrization.

Comparison of the asymmetric $`Na_{18}^{2+}Na_{15}^++Na_3^+`$ and symmetric $`Na_{18}^{2+}2Na_9^+`$ fission channels of the parent $`Na_{18}^{2+}`$ cluster is a subject of particular interest, because there have to be a competition between these two channels involving magic cluster ions $`Na_3^+`$ and $`Na_9^+`$. In Barnett91 ; Brechignac91 ; Yannouleas95  it was noticed that namely in fission of the $`Na_{18}^{2+}`$ cluster a magic fragment other than $`Na_3^+`$ becomes the favoured channel. Figure 5 shows fission barriers for the asymmetric channel $`Na_{18}^{2+}Na_{15}^++Na_3^+`$. We have started from the initial configuration corresponding to oblate shape of the parent $`Na_{18}^{2+}`$ cluster with the deformation parameter $`\delta _0=0.35`$. The oblate deformation reduces the total energy of the cluster $`Na_{18}^{2+}`$ by $`0.58`$ eV for the HF and by $`0.48`$ eV for the LDA model in comparison with the spherical case. We have minimized the total energy of the system over the deformation parameters of the parent and daughter fragments during the fission process for any separation distance $`d`$. The evolution of the fragment shapes is shown on top of the figure for both HF and LDA models. The daughter fragment $`Na_{15}^+`$ has an oblate shape with deformation parameter $`\delta _1=0.6`$, while $`Na_3^+`$ is spherical, i.e. $`\delta _2=0`$.

The total energy as a function of the fragment separation distance has a maximum (marked by vertical arrow A for HF, and A$`^{^{}}`$ for LDA), arising due to the alteration of the electronic configuration $`1\sigma ^22\sigma ^21\pi ^42\pi ^23\sigma ^21\delta ^4`$ $``$ $`1\sigma ^22\sigma ^21\pi ^43\sigma ^24\sigma ^21\delta ^4`$. These maxima on the energy curves define the fission barrier hights, being equal to $`\mathrm{\Delta }_{HF}=0.36`$ eV for Hartree-Fock and $`\mathrm{\Delta }_{LDA}=0.50`$ eV for LDA. It is interesting to notice that the LDA total energy curve has a pronounced minimum at $`d=12.5`$ a.u., located beyond the scission point $`d=11.1`$ a.u. We have marked the scission point by vertical arrow B, both for HF and LDA. This minimum means that a quasistable state of the supermolecule $`Na_{15}^++Na_3^+`$ can be created during the fission process. However, the appearance of the minimum and thus the stability of the super molecule is rather sensitive to the model chosen for the description of exchange and correlation inter-electron interaction. This is already clear from the fact that such a minimum does not appear in the HF simulations (see figure 5).

The ATCOSM model calculation gives the value of the fission barrier $`\mathrm{\Delta }_{ATCOSM}=1.35`$ eV, which is inconsistent with the HF and LDA results derived in our model. Such a difference can be explained as a result of variable-necking-in type of the shape parametrization, which has been used in Yannouleas95a . In the case of asymmetric $`Na_{18}^{2+}Na_{15}^++Na_3^+`$ channel, the parent as well as one of the daughter fragments have an oblate shape, therefore shape parametrization model with prolate-like additional neck is not natural, and results in increasing the fission barrier.

Figure 6 shows the dependence of total energy $`E_{tot}`$ on separation distance $`d`$ for the symmetric channel $`Na_{18}^{2+}2Na_9^+`$. The parent cluster changes its shape from oblate to prolate one on the initial stage of the fission process ($`d1`$ a.u.). This transition is accompanied by the first re-arrangement of the electronic configuration (marked by vertical arrow A for HF and A$`^{^{}}`$ for LDA). This process has the barrier $`\mathrm{\Delta }_{HF}=0.63`$ eV and $`\mathrm{\Delta }_{LDA}=0.48`$ eV. On the next stage of the reaction the prolate deformation develops resulting in the highly deformed cluster shape, as it is shown on top of figure 6. At the distance $`d11`$ (marked by vertical arrow B for HF, and B$`^{^{}}`$ for LDA) the electronic configuration reaches its final form being the same as in the spherical $`Na_9^+`$ products. In this case, the variable-necking-in type of fragments shape parametrization used in ATCOSM does not brake the symmetry of the fragments and therefore the agreement between the two overlapped spheroids HF or LDA models and ATCOSM variable-necking-in approach is much better than in the case of asymmetric fission channel. Indeed, the total fission barrier for the symmetric channel $`Na_{18}^{2+}2Na_9^+`$ is equal to $`\mathrm{\Delta }_{HF}=0.63`$ eV and $`\mathrm{\Delta }_{LDA}=0.48`$ eV in the two-center jellium Hartree-Fock and LDA models respectively. These values are in a good agreement with the ATCOSM result $`\mathrm{\Delta }_{ATCOSM}=0.52`$ eV Yannouleas95a .

In table 1 we have summarized the results of the HF and LDA barrier heights calculations for the considered fission channels and compared them with the results of ATCOSM Yannouleas95a  and MD simulations Montag95a ; Guet01 ; Barnett91 .

The height of the fission barrier for $`Na_{10}^{2+}`$ cluster in the two-center deformed jellium LDA model is $`0.51`$ eV lower than its value following from the MD simulations Montag95a . Molecular dynamics simulations performed in Montag95a  also were based on the density-functional theory, but included full ionic structure of the cluster. Since both methods apply the same form of the density functional Gunnarsson , the discrepancy in the fission barrier heights can be attributed to the manifestation of the influence of the cluster ionic structure in the fission process. One can expect that the influence of the detailed ionic structure has to decrease with the growth cluster size, making the jellium model approach more and more accurate. However, we also want to notice here that different schemes of MD simulations Montag95a ; Guet01 ; Barnett91  lead to somewhat different fission barrier heights (see Table 1).

For the $`Na_{18}^{2+}`$ cluster, we report a very good agreement of the heights of fission barriers derived in the jellium LDA model and MD Montag95a . It is interesting to note that MD simulations predict the asymmetric channel $`Na_{18}^{2+}Na_{15}^++Na_3^+`$ to be a little more favourable, however the jellium LDA model says in favour of the symmetric path $`Na_{18}^{2+}2Na_9^+`$. Although, in both models the difference in the heights of symmetric and asymmetric fission barriers is rather small, being equal to $`0.02`$ eV.

Finally, let us compare the results obtained in the HF and LDA models. The Hartree-Fock model takes into account the exchange inter-electron interaction the most exactly, but it neglects many-electron correlations, playing quite a significant role in metal cluster energetics. Thus, LDA calculations with the Gunnarsson-Lundqvist’s exchange-correlation potential Gunnarsson  lower the total energy $`E_{tot}`$ of the parent $`Na_{10}^{2+}`$ and $`Na_{18}^{2+}`$ clusters on $`5.58`$ eV and $`12.03`$ eV respectively as compared to the energies calculated in the Hartree-Fock approximation. Such a difference between the total energies of the HF and LDA jellium clusters is a result of the manifestation of many-electron correlation interaction. The many-electron correlation interaction reduces at distances $`d`$ beyond the scission point, when the parent cluster splits on the two fragments, due to decrease of the number of interacting electrons in the system.

Figure 7 shows the difference between the LDA and HF total cluster energies $`E_{tot}^{LDA}E_{tot}^{HF}`$ as a function of fragments separation distance for the fission channel $`Na_{10}^{2+}Na_7^++Na_3^+`$. For illustrative purposes we use here the two overlapping sphere parametrization to dismiss the effect of the clusters fragment shape alteration along the fission pathway, which can be different in the HF or LDA schemes of calculation.

It is seen from figure 7 that the difference between the LDA and HF total energies $`E_{tot}^{LDA}E_{tot}^{HF}`$ does not change significantly for separation distances below the scission point, in spite of the strong deformation of the parent cluster. In the narrow region of $`d`$, nearby the scission point the value $`E_{tot}^{LDA}E_{tot}^{HF}`$ increases and it becomes constant again above the scission point. Such a behavior is in a great deal similar, at least qualitatively, to the all considered fission channels. It remains valid even if deformations of the parent and daughter fragments are taken into account. This fact has a simple physical explanation. The many-electron correlations reduce the total energy. During the fission process the many-electron correlation interaction between electrons belonging the two different cluster fragments vanishes, which results in the increase of the total energy of the system.

In spite of the fact that many-electron correlations reduce significantly the total energy of the $`Na_{10}^{2+}`$ and $`Na_{18}^{2+}`$ jellium clusters in comparison with the HF values, the difference in heights of the fission barriers obtained in the HF and LDA models is only about $`0.15`$ eV. From the analysis carried out above one can conclude that many-electron correlations do not influence significantly on the height of the fission barrier if the latter arises well below before the scission point. In the cases when the barrier is created nearby or above the scission point, accounting for many-electron correlations becomes essential. For example, many-electron correlations play the crucial role for the $`Na_{10}^{2+}Na_7^++Na_3^+`$ fission channel. In this case the HF model predicts qualitatively wrong barrierless scenario of the fission. In the contrary, the agreement between the HF and LDA models is much better for both symmetric and asymmetric fission channels of the $`Na_{18}^{2+}`$ cluster. Note also that the HF model, predicts the asymmetric fission channel $`Na_{18}^{2+}Na_{15}^++Na_3^+`$ to be more favourable in comparison with the symmetric one.

## IV Summary

We have developed the open-shell two-center deformed jellium Hartree-Fock and LDA method for the description of metal clusters fission process. The proposed two overlapping sheroids shape parametrization allows one to consider independently a wide variety of shape deformations of parent and daughter clusters, and to investigate the role of deformation effects on the cluster fission process. The proposed type of shape parametrization is preferable as compared to variable-necking-in one, in particular when the fission fragments have an oblate shape. The role of many-electron correlation effects in metal clusters fission is analysed. The described Hartree-Fock model forms the basis for further systematic development of the more advanced ab initio many-body theories for the process of metal clusters fission.

###### Acknowledgements.

The authors acknowledge financial support from the Volkswagen Foundation, the Alexander von Humboldt Foundation, INTAS, DFG, DAAD, and the Royal Society of London.


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# Orbitally excited 𝐷 and 𝐵 mesons in the approach of the QCD string with quarks at the ends

## Abstract

In this letter we discuss the masses and the splittings of $`1^{2S+1}P_J`$ states in the spectrum of $`D`$ and $`B`$ mesons, as they appear in the approach of the QCD string with quarks at the ends. We find good agreement of our predictions with those of other QCD-motivated models as well as with the lattice and experimental data, including recent experimental results. We discuss the ordering pattern for $`P`$ levels in $`D`$\- and $`B`$-mesonic spectrum.

Data on the spectroscopy of heavy-light mesons coming from various experimental collaborations are challenge for theorists, and these are $`D`$ and $`B`$ mesons to play an important role in checks of the validity and accuracy of the models.

In this letter we address questions concerning the masses of orbitally excited $`D`$ and $`B`$ mesons in the method of the QCD string with quarks at the ends, paying special attention to the ordering of the $`P`$ levels. The choice of $`D`$ and $`B`$ mesons is not accidental and is stipulated by the recent data on the masses and decays of the above mentioned heavy-light mesons coming from various experimental collaborations. Despite of the fact that there is no agreement between them and some resonances are not yet confirmed, still we find it interesting to compare these experimental data, as well as those provided by other models and lattice simulations, with the predictions of our approach. First, let us remind the reader the basic ideas of the latter.

Starting from the gauge-invariant wave function of the $`q\overline{q}`$ meson,

$$\mathrm{\Psi }_{q\overline{q}}(x,y|A)=\overline{\mathrm{\Psi }}_{\overline{q}}(x)\mathrm{\Phi }(x,y)\mathrm{\Psi }_q(y),$$
(1)
with $`\mathrm{\Phi }`$ being the parallel transporter, we write the Green’s function of the meson,

$$G_{q\overline{q}}=\mathrm{\Psi }_{q\overline{q}}^+(\overline{x},\overline{y}|A)\mathrm{\Psi }_{q\overline{q}}(x,y|A)_{q\overline{q}A},$$
(2)
and perform the integration over the quark and the gluonic fields. For the latter case we make use of the minimal area law asymptotic for the Wilson loop bounded by the quark and the antiquark trajectories (see, e.g., ),

$$TrP\mathrm{exp}\left(ig_C𝑑z_\mu A_\mu \right)_A\mathrm{exp}(\sigma S_{\mathrm{min}}),$$
(3)
where $`\sigma `$ is the string tension in the fundamental representation of the SU(3) colour group, and the area $`S_{\mathrm{min}}`$ can be approximated by means of the straight-line anzatz ,

$`S_{\mathrm{min}}={\displaystyle _0^T}𝑑t{\displaystyle _0^1}𝑑\beta \sqrt{(\dot{w}w^{})^2\dot{w}^2w^2},`$
(4)
$`w_\mu (t,\beta )=\beta x_{1\mu }(t)+(1\beta )x_{2\mu }(t),`$
with $`x_{1,2}`$ being the coordinates of the quark and the antiquark. Now, applying the Feynman-Schwinger representation to the single-quark propagators and introducing the einbein fields $`\mu _{1,2}`$ to simplify the relativistic kinematics , we, finally, arrive at the following expression for the Hamiltonian of the meson :

$$H=H_0+V_{str}+V_{sd},$$
(5)
$$H_0=\underset{i=1}{\overset{2}{}}\left(\frac{\stackrel{}{p}^2+m_i^2}{2\mu _i}+\frac{\mu _i}{2}\right)+\sigma r\frac{\kappa }{r}C_0,$$
(6)
$$V_{str}\frac{\sigma (\mu _1^2+\mu _2^2\mu _1\mu _2)}{6\mu _1^2\mu _2^2}\frac{\stackrel{}{L}^2}{r}+\frac{\sigma ^2(\mu _1+\mu _2)(4\mu _1^27\mu _1\mu _2+4\mu _2^2)}{72\mu _1^3\mu _2^3}\stackrel{}{L}^2,$$

$$V_{sd}=\frac{8\pi \kappa }{3\mu _1\mu _2}(\stackrel{}{S}_1\stackrel{}{S}_2)\left|\psi (0)\right|^2\frac{\sigma }{2r}\left(\frac{\stackrel{}{S}_1\stackrel{}{L}}{\mu _1^2}+\frac{\stackrel{}{S}_2\stackrel{}{L}}{\mu _2^2}\right)+\frac{\kappa }{r^3}\left(\frac{1}{2\mu _1}+\frac{1}{\mu _2}\right)\frac{\stackrel{}{S}_1\stackrel{}{L}}{\mu _1}+\frac{\kappa }{r^3}\left(\frac{1}{2\mu _2}+\frac{1}{\mu _1}\right)\frac{\stackrel{}{S}_2\stackrel{}{L}}{\mu _2}$$

$$+\frac{\kappa }{\mu _1\mu _2r^3}\left(3(\stackrel{}{S}_1\stackrel{}{n})(\stackrel{}{S}_2\stackrel{}{n})(\stackrel{}{S}_1\stackrel{}{S}_2)\right)+V_{loop}(\kappa ^2),$$
(7)
where in (5) we supply the purely nonperturbative interaction, coming from the string-like picture of confinement, by the perturbative Coulomb interaction $`(\kappa =\frac{4}{3}\alpha _s)`$, as well as by the constant negative shift, $`C_0`$, due to the light-quark self-energy  strongly needed to bring the Regge trajectory intercepts into their experimental values. The term $`V_{str}`$ deserves special attention, since it is originated from the square root in (4) and describes the contribution of the QCD string into the total inertia of the rotating $`q\overline{q}`$ system. This contribution is important to establish the correct slope of the mesonic Regge trajectories . We keep the first two terms in its expansion in powers of $`\sigma /\mu ^2`$. The term $`V_{sd}`$ contains spin-dependent interaction generated by both, perturbative and nonperturbative, potentials. Finally, the last term, $`V_{loop}(\kappa ^2)`$, comes from the one-loop corrections to the potential. It is given by equations (3.1) and (3.2) of the paper  with the obvious change $`m_{1,2}\mu _{1,2}`$, and we choose the renormalization scale to be equal to the reduced effective mass $`\mu `$. Finally, to fix the Hamiltonian (5)-(7), we use the values of the parameters listed in Table I.

Einbein fields $`\mu _{1,2}`$ are kept as variational parameters and the spectrum is minimized then with respect to them. The extremal values of $`\mu `$’s play the role of the constituent masses of the quarks and appear dynamically due to the interaction. This feature of the given approach allows one to start from the current mass of the constituent (gluons also can be described in this formalism) and to arrive at its effective constituent mass self-consistently. However this simple interpretation should be considered with caution. The first source of error is neglecting the quark Zitterbewegung. Indeed, we neglect the negative-signed solutions for $`\mu _{1,2}`$ expecting their small influence on the spectrum . On the other hand, the simple quantum mechanical reduction of the relativistic field-theory problem given by the QCD string approach is not applicable for the description of chiral effects, such as the Bogoliubov-type transformation from bare to dressed quarks and the formation of a nontrivial chiral condensate. Therefore one cannot pretend to describe the pion in this framework. In realistic quantum-field-theory-based models each mesonic state possesses two wave functions which describe the motion forward and backward in time of the $`q\overline{q}`$ pair inside the meson . For the pion, which is expected to be strictly massless in the chiral limit, the two wave functions are of the same order of magnitude, so that none of them can be neglected. Luckily the backward motion is suppressed if at least one of the quarks is heavy , so that one expects to arrive at reliable predictions in the case of heavy-light mesons.

Since the Hamiltonian $`H_0`$, which plays the role of the zeroth order approximation for the problem, conserves the angular momentum $`\stackrel{}{L}`$, the total spin $`\stackrel{}{S}`$, and the total momentum $`\stackrel{}{J}=\stackrel{}{L}+\stackrel{}{S}`$ separately, then its eigenstates can be specified as terms, $`n^{2S+1}L_J`$, with $`n`$ being the radial quantum number. In the remainder of this letter we shall concentrate on the states with $`n=L=1`$. Their masses can be represented as

$$M(1^{2S+1}P_J)=1^{2S+1}P_J|H|1^{2S+1}P_J$$
(8)
$$=M_0+\mathrm{\Delta }E_{str}+E_{so_1}\stackrel{}{S}_1\stackrel{}{L}+E_{so_2}\stackrel{}{S}_2\stackrel{}{L}+E_{st}3(\stackrel{}{S}_1\stackrel{}{n})(\stackrel{}{S}_2\stackrel{}{n})(\stackrel{}{S}_1\stackrel{}{S}_2),$$

where $`\mathrm{\Delta }E_{str}`$ is the contribution of the string correction and the term with the spin-spin interaction does not contribute since the wave function at the origin vanishes for orbitally excited states, whereas the corresponding one-loop contribution is negligible. The results of numerical calculations, including the values of the coefficients entering equation (8), are listed in Table II (see  for the details of the calculations).

In Table III we give the matrix elements of the spin-tensor and spin-orbit operators between $`P`$-level states. Since the spin-orbit interaction mixes states with different total spin, then the masses of the physical states with the total momentum $`J=1`$ are subject to a matrix equation,

$$\left|\begin{array}{cc}1^1P_1|H|1^1P_1E\hfill & \hfill 1^1P_1|H|1^3P_1\\ 1^3P_1|H|1^1P_1\hfill & \hfill 1^3P_1|H|1^3P_1E\end{array}\right|=0.$$
(9)
In Tables IV,V we give our predictions for the masses of the $`P`$-level $`D`$ and $`B`$ mesons and compare them with the predictions of other models as well as with the lattice and experimental data coming from various collaborations.

From Tables IV,V one can deduce several conclusions. First, all three mentioned models give good description of the $`1P_2`$ states, whereas all of them fail to reproduce a very heavy $`1P_0`$ $`B`$-mesonic state reported by OPAL . If this experimental value is confirmed, then this will serve as a signal that all theoretical approaches miss something, and this question deserves additional careful study. On the other hand, lattice simulations give the mass $`5.754GeV`$ for this state , which is also about $`100MeV`$ lower than the OPAL value. This stresses once again that the experimental situation strongly needs clarification. A similar state in the spectrum of $`D`$ mesons is not reported yet by experimental collaborations, though all models and the lattice simulations give a consistent prediction for it to be around $`2430÷2440MeV`$.

Another conclusion which one can make from Tables IV,V is that there is no agreement concerning $`1P_1`$ states. Different models give different splitting patterns (see also the discussion in ). To have a better insight into the nature of this splitting let us study the heavy-quark limit, $`m_Q=m_1\mathrm{}`$, analytically, which is possible in our approach. Only the coefficient $`E_{so_2}`$, in notations of equation (8), survives in this limit, and the expression for it reads

$$E_{so_2}=\frac{\sigma }{2\mu ^2}r^1+\frac{\kappa }{2\mu ^2}r^3+\frac{9\kappa ^2}{16\pi \mu ^2}\left[\left(\frac{19}{18}+\gamma _E\right)r^3+r^3\mathrm{ln}(\mu r)\right],$$
(10)
where $`\gamma _E=0.5772`$ is the Euler constant and the averaging is performed over the zeroth-order wave function $`\psi _{nl}(r)`$ corresponding to both states, $`P_{1/2}`$ and $`P_{3/2}`$, which are now the true eigenstates of the Hamiltonian 111We follow the standard notations using the total momentum of the light quark, $`\stackrel{}{j}_2=\stackrel{}{L}+\stackrel{}{S}_2`$, as the subscript.. As discussed in , solution of the eigenstate problem for the Hamiltonian (6) in this limit is given by solutions to the Schrödinger equation

$$\left(\frac{d^2}{d\stackrel{}{x}^2}+|\stackrel{}{x}|\frac{\lambda }{|\stackrel{}{x}|}\right)\chi _\lambda =a(\lambda )\chi _\lambda ,$$
(11)
with the reduced Coulomb-potential strength $`\lambda `$ being the solution of the equation (we put the light-quark current mass equal to zero for simplicity)

$$\lambda ^2=\frac{4}{3}\kappa ^2\left(a+2\lambda \left|\frac{a}{\lambda }\right|\right),$$
(12)
which is $`\lambda _0=1.215`$ for $`\alpha _s=0.39`$ and $`\lambda _0=1.250`$ for $`\alpha _s=0.4`$. The reduced effective mass $`\mu `$ takes the value

$$\mu =\frac{1}{2}\sqrt{\sigma }\left(\frac{\lambda _0}{\kappa }\right)^{3/2}0.7GeV$$
(13)
and

$$r^N=(2\mu \sigma )^{N/3}_0^{\mathrm{}}x^{N+2}\left|\chi _\lambda (x)\right|^2𝑑x.$$
(14)
Then the difference of the masses of the two eigenstates corresponding to $`j_2=\frac{1}{2}`$ and $`j_2=\frac{3}{2}`$ is

$$M_{P_{1/2}}M_{P_{3/2}}=\frac{3}{2}E_{so_2},$$
(15)
so that the picture of the splitting depends on the sign of the coefficient (10). Numerically this difference equals to $`+9MeV`$ for $`D`$ mesons and $`+11MeV`$ for $`B`$’s. Of course the considered limit $`m_Q\mathrm{}`$ is not realistic; it might be reasonably well justified for the $`b`$-quark, but not $`c`$-quark. In what follows the heavy-quark mass is kept finite.

From Tables IV,V one can see that the predictions of our method for the masses of the $`1P_1`$ states are in good agreement with the lattice calculations  as well as with the experimental data. Namely, as far as the spectrum of $`D`$ mesons is concerned, we have good coincidence with the results of CLEO  (see Table IV). In the $`B`$-mesonic spectrum we identify the state $`B_1`$ with the mass $`m(B_1)=5.71\pm 0.02GeV`$, recently claimed by CDF , with the lightest member of the $`J=1`$ doublet, whereas the heaviest one can be associated with the resonance reported by OPAL  (see Table V). Unfortunately, experimental resolution does not enable one to disentangle both $`P_1`$ states simultaneously, so that at present time one rather has to rely on available lattice simulations. In such a situation other models, as well as improved lattice calculations, are welcome to attack this problem to have well established and clear predictions for experimentalists.

In Fig. 1 we give the splitting pattern for the $`1P`$ levels for both, $`D`$ and $`B`$, mesons for the heavy-quark mass varying from infinity to about $`1.3GeV`$ with the vertical dashed line giving the actual masses of $`c`$ and $`b`$ quarks for $`D`$ and $`B`$ mesons, respectively. It is also worth mentioning that according to our model the $`1P_0`$ and $`1P_2`$ levels change their ordering around the heavy-quark mass $`m_Q7.9GeV`$ for the $`D`$-like meson (left plot in Fig. 1), and around $`m_Q5.5GeV`$ for the $`B`$-like one (right plot in Fig. 1).

In conclusion, let us briefly summarize the results reported in this letter. We addressed the question on masses and splitting pattern of the $`P`$-level $`D`$ and $`B`$ mesons in the method of the QCD string with quarks at the ends. We took into account the proper dynamics of the QCD string, encoded in the so-called string correction, and supplied the interquark interaction with the one-loop corrections adapted to the case of the self-consistently generated dynamical masses of the quarks. Using the standard values for the string tension, the strong coupling constant and the current quark masses, we calculated the spectrum of $`P`$-level $`D`$ and $`B`$ mesons and found good agreement of our results with the lattice and experimental data, including those reported recently. Finally, we give our predictions for the splittings between the $`P`$ states.

The authors are grateful to A. M. Badalian and Yu. A. Simonov for drawing their attention to the recent experimental paper  and stimulating discussions. One of the authors (A. N.) would like to thank the staff of the Centro de Física das Interacções Fundamentais (CFIF-IST) for cordial hospitality during his stay in Lisbon. The financial support of RFFI grants 00-02-17836 and 00-15-96786, INTAS-RFFI grant IR-97-232, and INTAS CALL 2000-110 is acknowledged. One of the authors (A. N.) is also supported via RFFI grant 01-02-06273.


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# Studying the LSS through weak gravitational lensing maps

### Acknowledgments.

ACCG thanks Uroš Seljak for providing codes and valuable knowhow, the Princeton University Physics Department for the use of its computer facilities, and also Robert H. Brandenberger and Ian dell’Antonio for very helpful discussions. The research at Brown was supported in part by the US Department of Energy under Contract DE-FG0291ER40688, Task A.

## References

Bartelmann, M., & Schneider, P. 2001, Phys.Rep., 340, 291

Couchman, H.M.P., Thomas, P.A., & Pearce, F.R. 1995, ApJ, 452, 797

Jain, B., Seljak, U., & White, S. 2000, ApJ, 530, 547

Munshi, D., & Jain, B. 2000, MNRAS, 318, 109

Matsubara, T., & Jain, B. 2001, ApJ, 552, L89

Sato, J., Takada, M., Jing, Y.P., & Futamase, T. 2001, ApJ, 551, L5

Van Waerbeke, L. 2000, MNRAS, 313, 524

Winitzki, S., & Kosowsky, A. 1998, New Astron., 3, 75


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# Graviton Production at CLIC

## I Introduction

For the past few years the phenomenology of large (extra) dimensions has been explored at the TeV scale. These theories aim to solve the hierarchy problem by bringing the Gravity scale closer to the Electroweak scale. Extra dimension signatures at future colliders, particularly at CLIC, have been discussed extensively in rizzo . Here we report on a study using two models which can produce measurable resonances in the two-fermion production cross section, in the multi-TeV range which would be accessible at CLIC. CLIC is conceived to be an $`e^+e^{}`$ linear collider (LC) optimized for a centre of mass (CMS) energy of 3 TeV with $`10^{35}`$cm-2s-1, using a novel acceleration concept called two-beam acceleration clic .

For these studies the CLIC physics working group tools have been used, which include smearing of the CMS energy of the collisions according to the CLIC luminosity spectrum calypso ; overlaying the hadronic background from $`\gamma \gamma `$ events calypso ; and producing the detector response by SIMDET, a fast simulation package simdet . Events of the type $`e^+e^{}f\overline{f}`$ have been generated with the PYTHIA event generatorpythia .

## II Randall-Sundrum model

In the extra-dimension scenario proposed by Randall-Sundrum(RS) RS  the hierarchy between the Planck and the Electroweak scale is generated by an exponential function called ’warp factor’. This model predicts Kaluza-Klein graviton resonances with both weak scale masses and couplings to matter. Hence the production of TeV scale graviton resonances is expected in two fermion channelsdhr . In its simplest version, with two branes and one extra dimension, and where all of the SM fields remain on the brane, the model has two fundamental parameters: the mass of the first Kaluza-Klein state, $`m_1`$, and the parameter $`c=k/M_{\overline{Pl}}`$, where $`k`$ is related to the curvature of the 5-dimensional space and $`M_{\overline{Pl}}`$ is the 4-d effective Planck scale. The parameter $`c`$ controls the effective coupling strength of the graviton and thus the width of the resonances, and should be less than one but yet not too far away from unity.

The resulting spectrum for $`e^+e^{}\mu ^+\mu ^{}`$ is shown in Fig. 1. The cross sections are huge and the signal cannot be missed at a LC with sufficient CMS energy. If such resonances are observed – perhaps first by the LHC in the range of a few TeV– it will be important to establish the nature of these newly produced particles, i.e. to measure their properties (mass, width and branching ratios) and quantum numbers (spin). Note that the mass $`m_1`$ of the first resonance determines the resonance pattern: the masses of all higher mass resonances are then fixed.

The signal for one KK resonance ($`G_1`$) is implemented in PYTHIA 6.158 pythia  via process 41. For this study PYHTIA has been extended to include two more resonances ($`G_2,G_3`$, corresponding to processes 42 and 43) to allow to check the measurability of the graviton self-coupling. The decay branching ratios of these resonances were modified according to dhr ; rizzo3 . In particular the gravitons can decay into two photons in about 4% of the cases, a signature which would distinguish them from e.g. new heavy $`Z^{}`$ statessnow .

The resonance spectrum was chosen such that the first resonance $`G_1`$ has a mass around 1200 GeV, just outside the reach of a TeV class LC, and consequently the mass of the third resonance $`G_3`$ will be around 3200 GeV, as shown in Fig. 1. The CMS energy for the $`e^+e^{}`$ collisions of CLIC was taken to be 3.2 TeV in this study. Mainly the muon and photon decay modes of the graviton have been studied. The events used to reconstruct $`G_3`$ resonance signal were selected either via two muons or two $`\gamma `$’s with $`E>1200`$ GeV and $`|\mathrm{cos}\theta |<0.97`$. Two typical events, one decaying into muons and the other in photons, are shown in Fig. 2. The background from overlaid two photon events – on average four events per bunch crossing –is typically important only for angles below 120 mrad, i.e. outside the considered signal search region.

First we study the precision with which we can measure the shape, i.e. the $`c`$ and $`M`$ parameters, of the observed new resonance. A scan similar to the one at the $`Z`$ at LEP was made for an integrated luminosity of 1 ab-1. An example of the cross section measurements and the $`\chi ^2`$ fit through the points for spectra generated with different $`c`$ and $`M`$ values is shown in Fig. 1b. The precision with which the cross sections are measured allows one to determine $`c`$ to 0.2%, and $`M`$ to better than 0.1%.

Next we determine some key properties of the new resonance: the spin and the ratio of decay modes. The graviton is a spin-two object. Fig. 3 shows the decay angle of the fermions $`G\mu \mu `$ for the $`G_3`$ graviton, using PYTHIA/SIMDET, for 1 ab-1 of data, including CLIC machine background. The typical spin-two structure of the decay angle of the resonance is clearly visible.

For gravitons as proposed in dhr ; rizzo3  one expects $`BR(G\gamma \gamma )/BR(G\mu \mu )`$ = 2. With the present SIMDET simulation we get efficiencies in mass peak ($`\pm 200`$ GeV) of 84% and 97% for detecting the muon and photon decay modes, respectively. With cross sections of $`O(pb)`$, $`\sigma _{\gamma \gamma }`$ and $`\sigma _{\mu \mu }`$ can be determined to better than a per cent. Hence the ratio $`BR(G\gamma \gamma )/BR(G\mu \mu )`$ can be determined to an accuracy of 1% or better.

Finally, if the CMS energy of the collider is large enough to produce the first three resonances states, one has the intriguing possibility to measure the graviton self-coupling via the $`G_3G_1G_1`$ decay rizzo3 . The dominant decay mode will be $`G_1`$ gluon-gluon or $`q\overline{q}`$ two jets. Fig. 4 shows the resulting spectacular event signature of four jets of about 500 GeV each in the detector (no background is overlaid). These jets can be used to reconstruct $`G_1`$. Fig. 3b shows the reconstructed $`G_1`$ invariant mass. The histogram does not include background while the data points include 10 bunch crossings of background overlaid on the signal events. Hence the mass of $`G_1`$ can be well reconstructed and is not significantly distorted by the $`\gamma \gamma `$ background.

In summary a multi-TeV collider, such as CLIC, will allow for a precise determination of the shape and of mass of the new resonance(s), and of its spin.

## III TeV scale models

Another class of models, which leads to a resonance structure in the energy dependence of the two-fermion cross section, are those with a TeV scale extra dimension anton . In the simplest versions of these theories, only the SM gauge fields are in the bulk whereas the fermions remain at one of the two orbifold fixed points; Higgs fields may lie at the fixed points or propagate in the bulk. In such a model, to a good approximation, the masses of the KK tower states are given by $`M_n=nM_c`$, where $`M_c=R_c^1`$ is the compactification scale, $`R_c`$ is the compactification radius. The mass of the lowest lying KK state is constrained to be rather large, i.e. a few TeV, due to bounds arising from precision measurementsbig .

The masses and couplings of the KK excitations are compactification scheme dependent and lead to a rather complex KK spectrum. Examples of models are shown in Fig. 5. The position of the peaks and the dips and their corresponding cross sections and widths can be used to uniquely identify the extra-dimensional model. As an example two of these models were taken and the production cross section was folded with the CLIC luminosity spectrum. The results are shown in Fig. 5 for two dip positions, since the peaks are likely to be beyond the reach of a 3 TeV collider. The structure of the dips is largely kept, but it is smeared out and somewhat systematically shifted. In any case also here CLIC data will be sensitive to the model parameters, and will allow to disentangle different scenarios

## IV Conclusions

The direct production of KK excitations in the TeV range was studied for CLIC, using examples of models based on RS and TeV scale extra dimensions. The backgrounds at CLIC and its smeared luminosity spectrum are not preventive to make precision measurements of the model parameters. In particular, for the RS model it was shown that the key discriminating properties of these resonances can be reconstructed and the underlying model parameters can be determined precisely. Hence if KK excitations appear in the two-fermion processes cross sections in the TeV range, CLIC will be an ideal tool to study in detail the properties of these resonances.


text:
# Homology Lens Spaces in Topological 4-Manifolds

## 1 Introduction

For any closed $`4`$-manifold $`X^4`$ and closed $`3`$-manifold $`M^3`$ one can define a simple numerical invariant, the $`X^4`$-genus of $`M^3`$, denoted $`g_{X^4}(M^3)`$, by saying $`g_{X^4}(M^3)n`$ provided $`M^3`$ embeds in $`\mathrm{\#}_nX^4`$, the connected sum of $`n`$ copies of $`X^4`$. (All embeddings are understood to be locally flat.) It follows that $`0g_{X^4}(M^3)\mathrm{}`$ and that $`g_{X^4}(M^3)=0`$ if $`M^3`$ embeds in $`S^4`$, while $`g_{X^4}(M^3)=\mathrm{}`$ if $`M^3`$ embeds in no $`\mathrm{\#}_nX^4`$ for any integer $`n`$. Here we understand our manifolds to be topological manifolds and our embeddings to be locally flat. There is also an analogous invariant $`g_{X^4}^{DIFF}(M^3)`$ where one requires $`X^4`$ and the embedding to be smooth. (We endow the $`3`$-manifold with its unique smooth structure.) Certainly $`g_{X^4}(M^3)g_{X^4}^{DIFF}(M^3)`$ for any smooth $`4`$-manifold.

For example consider the case $`X=S^2\times S^2`$. It is known that any closed orientable $`3`$-manifold $`M^3`$ embeds smoothly in some $`\mathrm{\#}_nS^2\times S^2`$, so that $`g_{S^2\times S^2}^{DIFF}(M^3)<\mathrm{}`$. It will be shown here that $`g_{S^2\times S^2}(L(p,q))4`$ for every lens space $`L(p,q)`$. We doubt that the DIFF $`S^2\times S^2`$-genus of lens spaces is bounded.

It is also known that any lens space $`L(p,q)`$ embeds smoothly in some $`\mathrm{\#}_n𝐂P^2`$, so that $`g_{𝐂P^2}^{DIFF}(L(p,q))<\mathrm{}`$. But not every $`3`$-manifold embeds smoothly in some $`\mathrm{\#}_n𝐂P^2`$, by gauge-theoretic considerations. For example, the Poincaré homology $`3`$-sphere does not embed smoothly in $`\mathrm{\#}_n𝐂P^2`$ for any positive integer $`n`$. It will be shown here that $`g_{𝐂P^2}(L(p,q))8`$. It is not known whether this is a sharp bound, but it is known  that $`g_{𝐂P^2}(L(8k,1))=5`$ for $`k>2`$. Again, we doubt very much that $`g_{𝐂P^2}^{DIFF}(L(p,q))`$ is bounded.

One interest in the embedding questions considered here stems from work of F. Fang  who showed that if a $`3`$-manifold $`M^3`$ embeds in $`\mathrm{\#}_n𝐂P^2`$, then the open $`4`$-manifold $`M^3\times 𝐑`$ admits uncountably many smooth structures.

Now when a $`3`$-manifold $`M^3`$ embeds in a closed, simply connected $`4`$-manifold $`X^4`$, $`M^3`$ bounds in $`X^4`$, splitting $`X^4`$ into two compact submanifolds $`U`$ and $`V`$ with $`U=M=V`$. Taking into account orientations, assuming that $`U`$ and $`V`$ inherit orientations from one on $`X^4`$ and that $`M^3`$ (which must then admit an orientation) is oriented, then we can assume that $`U=M^3`$, while $`V=M^3`$. Thus, to show that $`M^3`$ embeds in any particular $`X^4`$ it suffices to show that $`M^3`$ and $`M^3`$ bound appropriate (preferably simply connected) manifolds $`U`$ and $`V`$ such that $`U_MVX^4`$. To recognize $`U_MV`$ as $`X^4`$ it helps to be in the topological category, where one can apply Freedman’s classification in terms of the intersection pairing (and the Kirby-Siebenmann triangulation obstruction).

Our starting point will be the following result.

###### Theorem 1.1.

Any 3-dimensional (homology) lens space $`L(p,q)`$ bounds a compact, simply connected, topological 4-manifold with $`b_22`$.

By exercising due care we can show that a homology lens space always bounds suitable $`4`$-manifolds to show that it embeds in certain relatively small connected sums.

###### Theorem 1.2.

Any 3-dimensional (homology) lens space $`L(p,q)`$ embeds topologically locally flatly in $`\mathrm{\#}_2(𝐂P^2\mathrm{\#}\overline{𝐂P}^2)`$, in $`\mathrm{\#}_4S^2\times S^2`$, and in $`\mathrm{\#}_8𝐂P^2`$.

If $`p`$ is odd or if $`q\pm 1modp`$, then $`L(p,q)`$ actually embeds in $`\mathrm{\#}_5𝐂P^2`$. But, as noted above, it is known that $`L(8k,1)`$ does not embed in $`\mathrm{\#}_4𝐂P^2`$ when $`k>2`$. (See .)

###### Conjecture 1.3.

For any simply connected $`4`$-manifold $`X^4`$ and for any (homology) lens space $`L(p,q)`$, the $`X^4`$-genus $`g_{X^4}(L(p,q))<\mathrm{}`$.

For $`X^4`$ indefinite, this follows easily from the present work, so it essentially reduces to considering $`X^4`$ with a definite intersection pairing that does not split nontrivially as an orthogonal sum. The same conjecture may be posed for any rational homology 3-sphere in place of the lens space $`L(p,q)`$. F. Fang, in unpublished work, however, has shown that there exist 3-manifolds with large first betti number $`b_1`$ that do not embed in any positive definite, simply connected, 4-manifold.

All the results about topological embeddings of lens spaces derived in this paper apply equally well to any homology lens space, that is a $`3`$-manifold $`M^3`$ with $`H_1(M^3)`$ finite cyclic. Thus the phrase “homology lens space $`L(p,q)`$” refers to any 3-manifold with $`H_1=𝐙_p`$ and linking form equivalent to $`((pq)/q)`$, or, after changing orientation, $`(q/p)`$.

## 2 Intersection Pairings and Linking Forms

The crucial invariants we must study are the linking form associated with a $`3`$-manifold, the intersection pairing associated to a $`4`$-manifold bounded by the $`3`$-manifold, and the relationship between the two.

### 2.1 Intersection numbers and linking numbers

We refer to the classic book of Seifert and Threlfall , Sections 73-77, for generalities and basic definitions of intersection numbers and linking numbers, in the context of polyhedral manifolds.

### 2.2 Intersection pairings and linking forms

By an abstract intersection pairing we understand a finitely generated free abelian group $`F`$ together with a symmetric bilinear mapping $`𝒮:F\times F𝐙`$ ($`𝒮`$ for “Schnittzahlen”). We will only be concerned with nondegenerate intersection pairings, such that the associated adjoint homomorphism $`\mathrm{ad}𝒮:F\mathrm{Hom}(F,𝐙)`$ has nonzero determinant, or equivalently has finite index image. It is often convenient to describe such pairings by square integer matrices that give the adjoint $`\mathrm{ad}𝒮`$ with respect some basis of $`F`$ and the corresponding dual basis for $`\mathrm{Hom}(F,𝐙)`$. Our main geometric example of such an intersection pairing is the second homology of a simply connected 4-manifold with connected boundary, where the boundary is a rational homology 3-sphere, under the usual intersection number. On the algebraic side any symmetric integer matrix with nonzero determinant determines such an intersection pairing. And all such algebraic intersection pairings can be realized by smooth 4-manifolds, by attaching 2-handles to the 4-ball along a suitable framed link.

By an abstract linking form we understand a finite abelian group $`G`$ together with a symmetric bilinear mapping $`𝒱:G\times G𝐐/𝐙`$ ($`𝒱`$ for “Verschlingungszahlen”). We will only be concerned with nonsingular linking forms, such that the associated adjoint homomorphism $`\mathrm{ad}𝒱:G\mathrm{Hom}(G,𝐐/𝐙)`$ is an isomorphism. One can describe such a linking form by a suitable matrix of rational numbers, by choosing, say, generators for $`G`$, and indicating the pairings of pairs of these generators. See also the end of this section.

Our main geometric example of such a linking form is the linking form of a 3-manifold. Let $`M^3`$ be a closed oriented 3-manifold and let $`T_1(M^3)`$ denote the torsion subgroup of the first homology $`H_1(M^3)`$, with integer coefficients. We define the classical linking form $`𝒱_{M^3}:T_1(M^3)\times T_1(M^3)𝐐/𝐙`$ as follows: Suppose that $`\alpha ,\beta T_1(M^3)`$. Represent $`\alpha `$ and $`\beta `$ by disjoint 1-cycles, or even simple closed curves $`A`$ and $`B`$. There is a positive integer $`n`$ such that $`n\beta =0`$ in $`H_1(M^3)`$. Thus there is a 2-cycle $`C`$ with $`C=nB`$. Then $`𝒱_{M^3}(\alpha ,\beta )=AC/n`$ in $`𝐐/𝐙`$. One argues that the linking form is well-defined, independent of all the choices made in the course of its definition. The linking form is symmetric and is nonsingular, in the sense that the associated homomorphism $`T_1(M^3)\mathrm{Hom}(T_1(M^3),𝐐/𝐙)`$ is an isomorphism, by Poincaré Duality and Universal Coefficients.

### 2.3 Presentation of linking forms

Suppose that $`M^3=W^4`$, where $`W^4`$ is a compact oriented simply connected 4-manifold. Every closed oriented 3-manifold bounds such a 4-manifold. Consider the homology long exact sequence of the pair $`(W^4,M^3)`$.

$$0H_2(M^3)\stackrel{i}{}H_2(W^4)\stackrel{j}{}H_2(W^4,M^3)\stackrel{}{}H_1(M^3)0$$

###### Lemma 2.1.

If $`j(\xi _i)=n_i\alpha _i`$ (i=1,2) where $`n_1n_20`$, then $`𝒱_{M^3}(\alpha _1,\alpha _2)=\frac{1}{n_1n_2}𝒮(\xi _1,\xi _2)`$ in $`𝐐/𝐙`$, where $`𝒮`$ denotes the intersection pairing on $`H_2(W^4)`$. Also, if $`uH_2(M^3)`$ and $`\eta H^2(W^4)=H_2(W^4,M^3)`$, then $`(\eta )u=\eta (i(u))`$.

The last condition is null in the case the boundary is a rational homology sphere or, equivalently, the intersection pairing in nondegenerate. One says that $`H_2(W^4)`$ together with the intersection pairing $`𝒮`$ presents $`H_1(M^3)`$. In general a nondegenerate intersection pairing $`(F,𝒮)`$ presents a linking form $`(G,𝒱)`$ if there is a short exact sequence

$$0F\stackrel{\mathrm{ad}𝒮}{}\mathrm{Hom}(F,Z)\stackrel{}{}G\stackrel{}{}0$$

such that if $`\mathrm{ad}𝒮(\xi _i)=n_i\alpha _i`$ (i=1,2) where $`n_1n_20`$, then $`𝒱(\alpha _1,\alpha _2)=\frac{1}{n_1n_2}𝒮(\xi _1,\xi _2)`$ in $`𝐐/Z`$. Another way of writing this (compare Turaev , Section 3) is $`𝒱(\alpha _1,\alpha _2)=𝒮^1(\alpha _1,\alpha _2)`$ in $`𝐐/𝐙`$. Here $`𝒮^1`$ denotes the restriction of the rational bilinear pairing whose associated homomorphism is $`(ad𝒮𝐐)^1:\mathrm{Hom}(F,𝐐)=\mathrm{Hom}(F,𝐙)𝐐F𝐐`$.

One consequence of Wall’s analysis  of linking forms is that any abstract linking form is presented by some abstract intersection pairing. For example, $`(q/p)`$ is presented by a matrix whose size depends on a certain continued fraction decomposition of $`q/p`$. Geometrically this corresponds to expressing a lens space as the boundary of an appropriate plumbing manifold, whose second betti number depends on the length of the corresponding continued fraction. One of our goals is to bound the rank of such presentations.

### 2.4 Topological realization of algebraic presentations

Here we describe known conditions for translating a presentation into a $`4`$-manifold with given boundary.

Given an abstract intersection pairing, described, say, by a symmetric integer matrix with nonvanishing determinant, then this intersection pairing can easily be realized by a compact simply connected smooth 4-manifold obtained by attaching 2-handles to the 4-ball along any framed link whose linking matrix is the given symmetric integer matrix. In this way one hardly controls the corresponding boundary, except to say that its linking pairing is determined as above. It turns out that in the topological category one can say much more, actually prescribing the boundary in advance. S. Boyer  and Stong  have independently proven the following result, which extends Freedman’s original realization result for closed simply connected 4-manifolds.

###### Theorem 2.2.

If the geometric linking form $`(H_1(M^3),𝒱)`$ is presented by an abstract intersection pairing $`(F,𝒮)`$, then $`M^3`$ is the boundary of a simply connected topological 4-manifold $`X^4`$ with $`H_2(X^4)=F`$ and $`𝒮`$ as intersection pairing.

One corollary of this result is that if a given 3-manifold $`N^3`$ bounds a simply connected 4-manifold $`Y^4`$, then any other 3-manifold $`M^3`$ with the same linking form bounds a topological 4-manifold $`X^4`$ with the same intersection pairing as $`Y^4`$. Going further, the work of Boyer actually characterized when two simply connected 4-manifolds with given boundary are homeomorphic.

So, in the topological category, the question of what kinds of simply connected 4-manifolds have a given boundary is in fact reduced to a purely algebraic one about existence of suitable presentations of linking forms.

###### Remark 2.3.

When the intersection pairing on $`F`$ has odd type, the work of Boyer and of Stong shows that both a 0 and a nonzero Kirby-Siebenman stable triangulation obstruction in $`H^4(X^4,M^3;𝐙_2)`$ can be realized.

Both Boyer and Stong dealt with general closed oriented 3-manifolds, not just rational homology spheres, as considered here. In the present case a rather simpler proof is available, which we sketch for the reader’s convenience (cf. Boyer, Section 8).

###### Sketch proof of Theorem 2.2.

Given a presentation $`(F,𝒮)`$ of the linking form on $`H_1(M^3)`$, we can realize $`(F,𝒮)`$ by a framed link in the 3-sphere. Attaching 2-handles to the 4-ball along this framed link produces a smooth, compact, simply connected 4-manifold $`V^4`$ with intersection pairing $`(F,𝒮)`$. The boundary $`V^4=N^3`$ is a 3-manifold with a linking form equivalent to that of the given 3-manifold $`M^3`$. Passing to the dual handle decomposition, we see that $`V^4`$ can be described as being obtained from $`N^3\times I`$ by attaching 2-handles along a framed link in $`N^3=N^3\times \{1\}`$, and then capping off with a 4-handle. We can choose a framed link in $`M^3`$ that mirrors this link in $`N^3`$, in the sense that the elements of the link represent corresponding elements in first homology and all linking numbers and framings agree with those in $`N^3`$. If we add 2-handles to $`M^3\times I`$ along this framed link in $`M^3\times \{0\}`$, we obtain a compact, smooth 4-manifold $`W^4`$, with one boundary component $`M^3`$ and the other boundary component a homology 3-sphere $`\mathrm{\Sigma }^3`$. By Freedman we can cap off $`\mathrm{\Sigma }^3`$ with a compact contractible topological 4-manifold $`\mathrm{\Delta }^4`$. In particular $`X^4=W^4\mathrm{\Delta }^4`$ is a compact simply connected, topological 4-manifold with boundary $`M^3`$ and intersection pairing equivalent to $`(F,𝒮)`$. ∎

## 3 Minimal presentations of $`(q/p)`$

In this section we will derive smallest possible presentations of the indecomposable linking forms $`(q/p)`$.

### 3.1 Rank $`1`$ forms

Here we determine which rank $`1`$ linking forms are presented by rank $`1`$ intersection pairings.

A rank 1 linking form on $`𝐙/p`$ can be described by a $`1\times 1`$ matrix $`(q/p)`$, where $`q`$ is prime to $`p`$ and $`q`$ is well-defined up adding a multiple of $`p`$ and multiplying by a square of a unit mod $`p`$. It is the linking form of the lens space $`L(p,q)`$. Such a linking form can always be presented by some intersection pairing. One way to do this is to develop a continued fraction expansion of $`p/(pq)`$, as in Hirzebruch et al . Say it is $`[a_1,\mathrm{},a_n]`$. This defines a plumbing 4-manifold $`P^4[a_1,\mathrm{},a_n]`$, which has an intersection pairing of rank $`n`$ and has oriented boundary $`L(p,q)`$. As $`p`$ and $`q`$ vary the rank $`n`$ does not stay bounded. We seek a way of controlling the rank.

The $`1\times 1`$ intersection pairing $`(p)`$ is positive definite and realizes the linking form $`(1/p)`$. We state this as follows:

###### Theorem 3.1.

The linking form $`(q/p)`$ is realized by a rank 1 matrix $`\left[a\right]`$ if and only if $`q`$ is a quadratic residue mod $`p`$ (and $`a=\pm p`$).

### 3.2 Rank $`2`$ forms.

We begin the study of rank 2 presentations with a general realization statement, which provided the original starting point for this paper.

###### Theorem 3.2.

If $`p`$ and $`q`$ are relatively prime integers, then the abstract linking form $`(q/p):𝐙/p\times 𝐙/p𝐐/𝐙`$ is presented by a non-degenerate rank $`2`$ abstract intersection pairing $`𝒮:𝐙^2\times 𝐙^2𝐙`$ of odd type.

###### Proof.

For the purposes of the proof we may assume that $`p`$ is positive. Note that we may also replace $`q`$ by $`q`$ if we wish. If $`b`$ and $`d`$ are integers, then the matrix

$$G=\left[\begin{array}{cc}q/p& b\\ b& d\end{array}\right]$$

understood mod $`𝐙`$ also gives the linking form $`(q/p)`$. If one can choose the integers $`b`$ and $`d`$ so that $`detG=\pm 1/p`$, then $`G^1`$ is integral and $`𝒮=G^1`$ presents $`(q/p)`$.

Now $`detG=dq/pb^2`$, so this amounts to solving the equation $`dqpb^2=\pm 1`$ for $`b`$ and $`d`$. Actually we have a little more freedom, since $`q`$ is only defined modulo $`p`$.

One of $`q`$, $`q`$, $`p+q`$, or $`3p+q`$ must be congruent to 3 mod 4. Thus we may assume that $`q3`$ mod 4. Now consider the arithmetic progression $`q+4np`$, $`n=1,2,\mathrm{}`$. By Dirichlet’s theorem on primes in an arithmetic progression (see , for example), some $`q+4np`$ is prime. Therefore we can assume that $`q`$ is a prime congruent to 3 mod 4. But then, since $`1`$ is not a square mod $`q`$, either $`p`$ or $`p`$ must be a square mod $`q`$ and the proposition follows. ∎

###### Remark 3.3.

Note that we have shown that $`(\pm q/p)`$ is presented by the intersection pairing

$$𝒮=G^1=\left[\begin{array}{cc}dp& bp\\ bp& q\end{array}\right]$$

and in particular has a diagonal entry that is negative and odd.

## 4 First Topological Applications

Here we combine the theorem of Boyer and Stong with the algebraic result of the preceding section to find small coboundaries for lens spaces and other 3-manifolds.

###### Corollary 4.1.

If $`p`$ is a positive integer and $`q`$ is an integer prime to $`p`$, then any (homology) lens space $`L(p,q)`$ is the boundary of a simply connected topological 4-manifold, with $`b_2=1`$ if and only if $`\pm q`$ is a quadratic residue$`modp`$.

Corollary 4.1 is originally due to O. Saeki . Earlier R. Fintushel and R. Stern  studied the problem of when a lens space bounds such a $`4`$-manifold *smoothly* and found both further obstructions and some explicit constructions.

###### Corollary 4.2.

If $`p`$ is a positive integer and $`q`$ is an integer prime to $`p`$, then any (homology) lens space $`L(p,q)`$ is the boundary of a simply connected topological 4-manifold, with $`b_22`$.

We note that the rank 2 presentation matrix above is necessarily of odd type, as the diagonal entry $`\pm q`$ is odd.

###### Corollary 4.3.

If $`p`$ is a positive integer and $`q`$ is an integer prime to $`p`$, then any (homology) lens space $`L(p,q)`$ admits a topological embedding in $`\mathrm{\#}_2(𝐂P^2\mathrm{\#}\overline{𝐂P}^2)`$.

###### Proof.

We have seen that $`L(p,q)`$ bounds a simply connected $`4`$-manifold of odd type and with $`b_2=2`$. The double of such a $`4`$-manifold is precisely $`\mathrm{\#}_2(𝐂P^2\mathrm{\#}\overline{𝐂P}^2)`$. This follows from Freedman’s classification of simply connected topological $`4`$-manifolds together with the observation that the mod $`2`$ Kirby-Siebenmann invariant of the double vanishes by additivity. ∎

## 5 Even Intersection Pairings and Applications

Here we investigate presenting a linking form by an even intersection pairing. We use an algebraic analog of the geometric notions of “blow-up” and “blow-down”. If $`V`$ is an intersection pairing, then we will refer to $`V+1`$ and $`V1`$ as being blow-ups of $`V`$. If $`vV`$ and $`vv=\pm 1`$, then $`v^{}=\{uV:uv=0\}`$ is an orthogonal summand of $`V`$ and we say that $`v^{}`$ is obtained from $`V`$ by blowing down $`v`$. Notice in particular that $`V`$ and its blow-ups and blow-downs all present the same linking form, as would the orthogonal sum of $`V`$ with any unimodular pairing.

Recall that if $`V`$ is an intersection pairing, then an element $`vV`$ is said to be characteristic if one has $`vwwwmod2`$ for all $`wV`$. An element that is not characteristic is called ordinary. It is easy to see that characteristic elements always exist. (Geometrically, the mod $`2`$ choices for characteristic elements correspond to spin structures on the boundary manifold.) A key point is that if $`vV`$ is characteristic, then the induced pairing on $`v^{}`$ is of even type. Similarly, if $`V`$ has odd type and $`vV`$ is not characteristic, then the induced pairing on $`v^{}`$ is of again of odd type.

###### Proposition 5.1.

The rank 1 linking form $`(q/p)`$ is presented by a rank 4 intersection pairing of even type.

###### Proof.

We know that $`(q/p)`$ is presented by a rank 2 pairing $`V`$ of odd type. Now $`V`$ contains characteristic elements $`vV`$. If one could choose $`v`$ such that $`vv=\pm 1`$, then $`(q/p)`$ would be presented by the rank 1 pairing $`v^{}`$, which would be of even type. This cannot happen in general, since, in particular, we would need $`p`$ even. But in any case consider $`V\left[\begin{array}{cc}0& 1\\ 1& 0\end{array}\right]`$. Characteristic elements in $`\left[\begin{array}{cc}0& 1\\ 1& 0\end{array}\right]`$ are of the form $`w=2ke_1+2\mathrm{}e_2`$ and $`ww=4k\mathrm{}`$, which can be any multiple of $`4`$. Thus in $`V\left[\begin{array}{cc}0& 1\\ 1& 0\end{array}\right]`$ there are characteristic elements of the form $`v+w`$ such that $`(v+w)^2=1`$, $`0`$, $`1`$, or $`2`$. If $`(v+w)^2=\pm 1`$, then pass to the orthogonal complement $`(v+w)^{}`$, which is even, of rank 3, and presents $`(q/p)`$. Otherwise, first add on an additional $`+1`$ or $`1`$ and an additional basis vector $`e`$ to $`v+w`$ to get a characteristic element $`u=v+w+e`$ in $`V\left[\begin{array}{cc}0& 1\\ 1& 0\end{array}\right](\pm 1)`$, such that $`u^2=\pm 1`$. Passing to $`u^{}`$ then provides a rank 4 even pairing presenting $`(q/p)`$, as required. ∎

###### Corollary 5.2.

If $`p`$ is a positive integer and $`q`$ is an integer prime to $`p`$, then any (homology) lens space $`L(p,q)`$ admits a topological embedding in $`\mathrm{\#}_nS^2\times S^2`$, $`n4`$.

###### Proof.

We have seen that $`L(p,q)`$ bounds a simply connected 4-manifold of even type and with $`n=b_24`$. The double of such a 4-manifold is precisely $`\mathrm{\#}_nS^2\times S^2`$, by Freedman’s classification of simply connected topological 4-manifolds. ∎

## 6  Definite Intersection Pairings and Applications

Here we investigate presenting a linking form by a definite intersection pairing. It is not too hard to do this, but we have to exert some effort to keep the resulting rank as small as possible. We begin with some lemmas useful in applying the blow-up/blow-down procedure introduced in the preceding section.

###### Lemma 6.1.

Suppose that $`V`$ is an odd intersection pairing that is not positive definite. Then there is $`vV`$ such that $`vv<0`$ and $`vv`$ is odd.

###### Proof.

There is a $`uV`$ such that $`uu<0`$ and there is $`wV`$ such that $`ww`$ is odd. We only need to consider further the case that $`uu`$ is even and $`ww>0`$; otherwise we are done. Replacing $`w`$ by $`w`$ if necessary we may also assume that $`uw0`$.

Now let $`v=w+ku`$, $`k𝐙`$. We compute that

$$vv=ww+2kuw+k^2uu$$

from which it is clear that $`vv`$ is odd and that for sufficiently large $`k`$ we also have $`vv<0`$. ∎

###### Lemma 6.2.

Suppose that $`V`$ is an odd intersection pairing that is not positive definite. Then there is $`uV`$ such that $`uu=n<0`$, $`u`$ is ordinary (actually 2-divisible), and $`n1`$ is not of the form $`4^a(8b+7)`$.

###### Proof.

There is a $`vV`$ such that $`vv=(2k+1)<0`$ for some integer $`k`$. Set $`u=2v`$. Then $`uu=4vv<0`$. Also $`u`$ is ordinary, since there is some $`wV`$ such that $`ww`$ is odd, while $`uw=2vw`$ is even. Finally, setting $`n=uu`$, we have $`n1=4(2k+1)1=8k+3`$, which is never of the form $`4^a(8b+7)`$. ∎

###### Corollary 6.3.

If $`V`$ is an intersection pairing of odd type that is not positive definite, then there is $`vV3+1`$ such that $`vv=1`$ and $`v`$ is ordinary.

###### Proof.

By the preceding result there is $`uV`$ such that $`uu=n<0`$, $`u`$ is ordinary (and, in fact, 2-divisible), and $`n1`$ is not of the form $`4^a(8b+7)`$. By number theory (see , for example), $`n1`$ can be written as a sum of 3 squares, $`n1=a_1^2+a_2^2+a_3^2`$. Set $`v=u+a_1e_1+a_2e_2+a_3e_3`$, where $`e_1`$, $`e_2`$, and $`e_3`$ form a standard orthonormal basis for $`3+1`$. Then $`vv=uu+a_1^2+a_2^2+a_3^2=n+n1=1`$ and $`v`$ is ordinary since there is $`wVV3+1`$ such that $`ww`$ is odd, but $`vw=uw`$ is even since $`u`$ is 2-divisible. ∎

###### Proposition 6.4.

The rank 1 linking form $`(q/p)`$ is presented by a positive definite intersection pairing of rank $`6`$ and of odd type.

###### Proof.

We know that $`(q/p)`$ is presented by a rank 2 pairing $`V`$ of odd type. If $`V`$ happens to be positive definite, then we are done. There are two remaining cases, depending on whether $`V`$ is indefinite or negative definite.

First suppose that $`V`$ is indefinite. Then $`V`$ contains an ordinary element $`vV`$ such that $`vv=n<0`$ where. If we could choose $`v`$ such that $`vv=1`$, then $`(q/p)`$ would be presented by the rank 1 form $`v^{}`$. In general this is impossible to achieve. We can, however, blow up the form, passing to $`V3+1`$, which still represents $`(q/p)`$. Here we can find an ordinary $`vV3+1`$ such that $`vv=1`$. Passing to $`v^{}`$, we obtain a positive definite integral pairing of rank $`2+31=4`$ presenting $`(q/p)`$.

Finally we must consider the case when $`(q/p)`$ is presented by a negative definite rank 2 pairing $`V`$ of odd type. In this situation we do much the same as before. We need to blow down twice, however. In order to do this, we must blow up $`3+1`$ twice. The net effect is to produce a positive definite pairing of rank $`2+3+311=6`$ and odd type presenting $`(q/p)`$. It should be noted that in any particular case we seem to be able to do better than this, and we know of no case where the full rank 6 possibility is actually required. ∎

###### Remark 6.5.

If $`(q/p)`$ is represented by a rank 2 positive definite odd pairing, then $`(q/p)`$ is represented by a rank 2 negative definite odd pairing, hence by a rank $`6`$ positive definite odd pairing. (And, of course, if $`(q/p)`$ is represented by a rank 2 negative definite odd pairing, then $`(q/p)`$ is represented by a rank 2 positive definite odd pairing, while $`(q/p)`$ is then represented by a rank $`6`$ positive definite odd pairing.) If $`(q/p)`$ is represented by a rank 2 indefinite odd pairing, then $`(q/p)`$ is also represented by a rank 2 indefinite odd pairing, hence both are represented by rank $`5`$ positive definite odd pairings, according to the proof of the theorem.

###### Corollary 6.6.

If $`p`$ is a positive integer and $`q`$ is an integer prime to $`p`$, then any (homology) lens space $`L(p,q)`$ admits a topological embedding in $`\mathrm{\#}_n𝐂P^2`$, for some $`n8`$.

###### Proof.

Replacing $`q`$ by $`q`$ if necessary, we know that either $`L(p,q)`$ bounds a simply connected 4-manifold of odd type and with positive definite intersection pairing and $`b_2=2`$, while $`L(p,q)`$ bounds a simply connected 4-manifold with positive definite intersection pairing and $`b_26`$; or $`L(p,q)`$ and $`L(p,q)`$ both bound simply connected 4-manifolds with positive definite intersection pairings of odd type and $`b_24`$. In either of the two cases, the union of the two 4-manifolds along the lens space yields a simply connected 4-manifold, with $`b_28`$. Thus in either case we obtain an embedding of $`L(p,q)`$ in a closed, simply connected 4-manifold with positive definite intersection pairing of odd type and rank at most 8. It follows from the classification of unimodular intersection pairings of low rank that the intersection pairing is diagonalizable. By Freedman’s classification theorem, it only remains to be sure the Kirby-Siebenmann stable triangulation obstruction vanishes. This is taken care of by Remark 2.3 above, since we can, if necessary, change the Kirby-Siebenmann invariant of one of the two pieces to make the global invariant vanish. Then Freedman’s classification theorem shows that we have $`\mathrm{\#}_n𝐂P^2`$. ∎

Department of Mathematics, Indiana University, Bloomington, IN 47405

e-mail: edmonds@indiana.edu