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# Microscopic Two-fluid Theory of Rotational Constants of the OCS-H2 Complex in 4He Droplets

## I Introduction

Helium droplets are known to provide an attractively convenient environment for synthesis of weakly bound, metastable, or other unusual complexes Toennies et al. (2001). The low temperature of these droplets ($`0.150.4`$ K), their liquid nature, and their weak interaction with impurity species render them ideal matrix hosts for weakly bound complexes. Formation of such complexes is facilitated by the now standard pick-up technique Gough et al. (1985) in which foreign species are absorbed by the droplet in a pick-up chamber. Sequential use of such pick-up allows assembly of a variety of complexes and aggregates of atoms and molecules. In recent years this synthetic potential of helium clusters has been demonstrated with synthesis of water clusters,Nauta and Miller (2000) of metal clusters,Bartelet et al. (1996); Federmann et al. (1999), of metal-adsorbate clusters,Nauta et al. (2001) and of chains of HCN, Nauta and Miller (1999) all in the ultra-cold environment of a helium droplet. In several of these instances high resolution spectroscopy of the embedded clusters has shown that metastable isomers of conformations not seen for the corresponding clusters in the gas phase are formed in helium. This indicates that although weak, the effect of helium solvation is non-negligible in determining the structure of some complexes, in particular those formed from polar constituents.

Complexes of molecules with molecular hydrogen constitute a special type of complex whose formation and behavior in helium droplets is currently of great interest. The possibility of finding a superfluid state of molecular hydrogen provides an additional motivation beyond that of merely forming the complexes and analyzing the effect of helium solvation on their structure. Molecular hydrogen superfluidity is most likely to be found for the $`j=0`$ state of H2, i.e., para-H2, the lightest bosonic molecule of the hydrogen isotopes. We shall restrict ourselves to para-H2 in this work, and for simplicity refer to it as H2. Helium will in all cases be taken as the boson isotope, 4He. A number of significant experimental results have been obtained for OCS(H2)M complexes in recent years. Ref. Grebenev et al., 2000a showed that for $`M11`$ there exist spectral anomalies which are consistent with the existence of a superfluid state of the H2 molecules. Existence of this superfluid state of molecular hydrogen in a nanoscale system has recently been confirmed by path integral calculations and shown to have an onset at a temperature of $`0.3`$ K for hydrogen clusters around OCS.Kwon and Whaley (2002) Additional spectroscopic studies have been made for $`M=18`$ in helium droplets and analyzed in terms of rigidly coupled models of the OCS(H2)M complexes. Grebenev et al. (2001a, b) For the smallest $`M=1`$ complex of OCS-H2, the corresponding gas phase spectroscopy has recently been measured and analyzed in Ref. Tang and McKellar, 2002. This smallest complex provides a reference point for theoretical analysis of this and all larger clusters with $`M>1`$ in helium.

In this work we undertake a detailed theoretical analysis of the $`M=1`$ complex OCS-H2 in droplets of 4He, using path integral methodology and the local two-fluid theory.Kwon and Whaley (1999) We make path integral Monte Carlo calculations of the complex in clusters of $`N=63`$ helium atoms. This size is large enough to provide a complete first solvation shell around the OCS molecule ($`N=20`$)Paesani et al. (2001) that has a robust and compact structure which is independent of further increases in $`N`$. Both hydrogen molecule and helium atoms are described quantum mechanically, with full permutation exchange symmetry of the helium component incorporated. We compute the local non-superfluid helium solvation density induced by the OCS-He and H2-He interactions. Comparison of this non-superfluid density around OCS in pure 4He64 and around OCS-H2 in 4He63 shows that the H2 molecule induces a small non-superfluid density around itself in the second solvation shell of helium as well as in the first shell.

We evaluate the effective moment of inertia of the OCS molecule assuming that the H2 molecule is rigidly coupled to the molecular rotation and employing the microscopic two-fluid theory of Ref. Kwon and Whaley, 1999 to evaluate the contribution from the helium solvation density. The assumption of rigid coupling of H2 to the molecular rotation is tested by an evaluation of the rotational constants of free (gas phase) OCS-H2 and by comparison of these with the experimental values measured in Ref. Tang and McKellar, 2002. This comparison, made with interaction potentialsHiggins et al. (2003) that have been previously calibrated for OCS-H2 by exact bound state calculations,Zillich and Whaley (2003) shows that the free OCS-H2 complex can be very accurately described with a rigid coupling model. This free complex is planar, with mass distribution corresponding to an asymmetric top. Excellent agreement of the calculated moments of inertia with experimental values is found. The free complex calculations are followed by a local two-fluid analysis of the response of the solvating helium density to rotation of this OCS-H2 complex, to obtain estimates for the helium contribution to all three moments of inertia in helium droplets. The average moment of inertia resulting from this analysis incorporating both first and second shell complex-induced non-superfluid helium densities is in excellent agreement with the corresponding experimentally measured value in helium droplets, with an accuracy of $``$ 4%. The calculated inertial defect indicates a non-planar mass distribution of the total helium-solvated complex, in agreement with the experimental measurements. Comparison of individual moments of inertia with their corresponding experimental values shows somewhat larger deviations of 10 - 20%. The smaller accuracy of the individual moments of inertia can be ascribed to limitations of the local non-superfluid estimators used here in distinguishing accurately between rotations around different axes.

Such quantitative agreement of the moments of inertia and of the corresponding rotational constants with experimental measurements implies that the underlying model of an OCS molecule rotating with a rigidly coupled H2 molecule and a rigidly coupled local non-superfluid density of helium provides an accurate description for the low rotational states of the OCS-H2 complex that are accessed by spectroscopic measurements. Given that high quality interaction potentials calibrated by experimental measurements of the free OCS-He and OCS-H2 complexes are employed here, we can take the agreement between these results for the hydrogen complex of OCS embedded in helium with experiment as providing further evidence for the accuracy of the local two-fluid model of quantum solvation and superfluid response to rotational motion around heavy molecules.Kwon and Whaley (1999); Kwon et al. (2000)

The structure of the rest of the paper is as follows. In Section II we summarize the path integral methodology used for these calculations with both helium and hydrogen treated quantum mechanically. In Section III we describe the interaction potentials and present the various calibration calculations for the gas phase OCS-H2 complex that provide a validation of our assumption that at low energies the dynamics of the H2 molecule are rigidly coupled to the molecular rotation. Section IV then presents the results of the full path integral calculations and microscopic two-fluid analysis for the OCS-H2 complex when embedded in helium clusters. We conclude in Section V with a summary and brief discussion of implications for larger complexes of OCS(H2)M in helium.

## II Methodology

In this work the OCS molecule is treated as fixed and non-rotating. These restrictions are convenient because of the greater computational cost associated with the quantum treatment of the additional H2 molecule. The consequences of these restrictions are not severe for the two-fluid analysis, as the following arguments indicate. Previous studies have shown that for heavy molecules the helium solvation density around an embedded molecule is not significantly affected by the molecule translation motion,McMahon et al. (1996); Huang et al. (2002) but that there is a significant decrease in the angular modulation of this solvation density when the molecular rotational degrees of freedom are incorporated. Paesani et al. (2001); Patel et al. (2003) Very recent path integral studies that incorporate all molecular translational and rotational degrees of freedom have shown that the integrated local non-superfluid density is insensitive to this modulation and that the moment of inertia contributions from the local non-superfluid may be accurately estimated from calculations made for a non-rotating and non-translating OCS.Zillich et al. (2003) Therefore we shall employ a non-rotating OCS molecule here and postpone investigation of the detailed effects of OCS rotational and translational motions to future work.

For the interaction potentials between the three different particles involved (para-H2, He, and OCS), we use a sum of pair potentials consisting of H2-He,van den Bergh and Schouten (1988) He-He,Aziz et al. (1987) OCS-H2,Higgins et al. (2003) and OCS-He,Higgins and Klemperer (1999) terms. The para-hydrogen molecules are treated as spherical particles like the helium atoms. This is a well justified approximation at these low temperatures because of the large rotational constant and nearly isotropic ground-state electronic configuration of H2. Consequently, we average the three-dimensional ab initio OCS-H2 potential which has recently been computed by Higgins et al. with fourth-order Møller-Plesset (MP4) perturbation theory,Higgins et al. (2003) over the orientation of the H2 molecule. This results in a two-dimensional representation of the OCS-H2 interaction that has a very similar topology to the previously reported MP4 OCS-He potential.Higgins and Klemperer (1999) Contour plots of the two potentials are shown in Figure 1.

It is evident that the OCS-H2 potential has its global minimum at approximately the same location as the OCS-He potential, but possesses a significantly deeper value. For OCS-H2, the global minimum is $`208`$ K, located at $`r=3.35`$ Å and $`\theta =106^{}`$, where $`r`$ is the distance from the OCS center of mass and $`\theta `$ the polar angle measured from the sulfur side of the OCS molecular axis. For OCS-He, the global minimum is $`65.3`$ K and is located at $`r=3.38`$ Å, $`\theta =108^{}`$. All calculations described here employ these two MP4 potentials for the interaction of OCS with H2 and He. For the H2-He and He-He interactions we use the empirical potential proposed by van den Bergh and Schouten,van den Bergh and Schouten (1988) and the semi-empirical potential of Aziz et al.,Aziz et al. (1987) respectively.

We now have the following system Hamiltonian for the H2-OCS complex inside the 4HeN cluster:

$$\begin{array}{c}H=\frac{\mathrm{}^2}{2m_{\mathrm{H}_2}}_0^2\frac{\mathrm{}^2}{2m_{\mathrm{He}}}\underset{i=1}{\overset{N}{}}_i^2+\underset{i<j}{}V_{\mathrm{He}\mathrm{He}}(r_{ij})\hfill \\ \hfill +\underset{i=1}{\overset{N}{}}V_{\mathrm{H}_2\mathrm{He}}(r_{0i})+V_{\mathrm{H}_2\mathrm{OCS}}(\stackrel{}{r}_0)+\underset{i=1}{\overset{N}{}}V_{\mathrm{He}\mathrm{OCS}}(\stackrel{}{r}_i).\end{array}$$
(1)
Here $`m_{\mathrm{H}_2}`$ ($`m_{\mathrm{He}}`$) is the mass of a hydrogen molecule (helium atom) and $`\stackrel{}{r}_0`$ is the position vector of the hydrogen molecule in a (space fixed, for a non-rotating molecule) frame centered on the OCS molecule.

To study the OCS-H2 complex and its helium solvation structure we employ here the path integral Monte Carlo (PIMC) technique. This approach allows us to make the quantitative analysis of superfluidity in the helium environment that is required for the local two-fluid theory. The main elements of the PIMC technique have been described in Ref. Ceperley, 1995 and its adaptation to molecule-doped helium clusters detailed in Ref. Huang et al., 2002. We give here only a brief summary, with methodological details that are specific to the OCS-H2 and its helium surroundings. The thermal density matrix is given by

$$\rho (,^{};\beta )|e^{\beta H}|^{},$$
(2)
with $`\beta =1/k_BT`$, $``$ a $`3(N+1)`$-dimensional vector, $`(\stackrel{}{r}_0,\stackrel{}{r}_1,\mathrm{}\stackrel{}{r}_N)`$, and $`H`$ equal to the Hamiltonian, Eq. (1), for an H2 molecule and $`N`$ helium atoms in the external field provided by the stationary OCS molecule. In order to incorporate the bosonic symmetry of the 4He atoms, the density matrix is symmetrized by summing all permutations $`𝒫`$ amongst the $`N`$ helium atoms:

$$\rho _B(,^{};\beta )=\frac{1}{N!}\underset{𝒫}{}\rho (,𝒫^{};\beta ).$$
(3)
Since the density matrix of a interacting quantum system is generally not known at a low temperature $`T`$, it is replaced in the Feynman path integral representation with a product of $`L`$ higher-temperature density matrices, resulting in the discrete time path integral:

$$\begin{array}{c}\rho (,𝒫^{};\beta )=\mathrm{}𝑑_1𝑑_2\mathrm{}𝑑_{L1}\hfill \\ \hfill \rho (,_1;\tau )\rho (_1,_2;\tau )\mathrm{}\rho (_{L1},𝒫^{};\tau ).\end{array}$$
(4)
Here $`\tau =\beta /L`$ constitutes the imaginary time step defining this discrete representation of the path integral. At sufficiently high temperatures $`LT`$, or equivalently, at sufficiently small time steps $`\tau `$, the density matrix $`\rho (,^{};\tau )`$ can be approximated by a product of the free particle propagator and an interaction term. For the spherical He-He and H2-He interactions, the pair-product form of the exact two-body density matrices can be used, and a matrix squaring methodology employed to achieve accurate grid representation of these.Ceperley (1995) The anisotropic He-OCS and H2-OCS interactions are treated here within the primitive approximation.Huang et al. (2002) From our previous study of OCS-doped HeN clusters, we have found that a time step of $`\tau ^1=80K`$ is required to get converged helium density profiles around the molecule with this approximation for the high-temperature density matrix.Kwon and Whaley (2001) In order to make a simultaneous calculation of the sum over $`N`$-particle permutations in Eq. (3) together with the multi-dimensional integration over the position coordinates in the discrete time path integral, Eq. (4), we employ a stochastic process which samples the discrete paths $`\{,_1,_2,\mathrm{},_{L1},𝒫^{}\}`$ with probability density proportional to $`\rho (,_1;\tau )\rho (_1,_2;\tau )\mathrm{}\rho (_{L1},𝒫^{};\tau )`$. This sampling is performed by the generalized Metropolis sampling algorithm of Pollock and Ceperley.Pollock and Ceperley (1987) A detailed description of this algorithm is provided in Refs. Ceperley and Pollock, 1992Ceperley, 1995 and Huang et al., 2002. The thermal average of any observable $`\widehat{O}`$ can then be determined by computing an arithmetic average of $`^{}|\widehat{O}|`$ over the paths sampled.

One of the advantages of using the path integral approach is that it allows a quantitative estimate to be made of the superfluidity of bosonic systems such as 4He and para-H2 clusters as a function of temperature. Within the Feynman path integral analysis, the global superfluid fraction that is defined as the linear response of the bosonic system to classical rotation of its boundaries can be evaluated by an estimator written in terms of the projected area of the Feynman pathsSindzingre et al. (1989):

$$f_{ij}^s=\frac{4m^2A_iA_jk_BT}{\mathrm{}^2I_{ij}^{cl}}.$$
(5)
Here $`A_i`$ is the area of a Feynman path projected onto a plane perpendicular to the axis $`\widehat{x_i}`$, and $`I^{cl}`$ is the classical moment of inertia tensor. This estimator yields a non-negligible value only when exchange-coupled paths are comparable to the size of the system. One problem that arises when applying this global superfluid estimator to analysis of doped helium clusters is that it does not give information about the local perturbation of superfluidity due to the presence of an impurity. However, it is precisely the local perturbation of the superfluid that determines the dynamic response of the helium to the rotation of an embedded molecule,Kwon and Whaley (1999); Kwon et al. (2000) so that a local analysis of superfluidity in the solvating helium density is required. Another possible issue with this estimator is that it provides a measure of the superfluid response to classical rotation of a boundary as the rotation speed goes to zero, which does not map to the quantized rotation of a molecule. While this may not be very significant for analysis of the molecule-induced local non-superfluid density, given that this appears to be independent of the effects of molecular rotation,Zillich et al. (2003) it should be borne in mind when interpreting the meaning of the local superfluid density.

In order to estimate the local superfluid fraction around an impurity molecule, we compute here the density distribution of helium atoms participating in permutation exchanges which result in paths that are long compared to the system size. In our previous studies of SF64HeN and OCS4HeN clusters, Kwon and Whaley (1999); Kwon et al. (2000); Kwon and Whaley (2001) we found that a robust local superfluid distribution in the first shell region could be computed for $`N50`$ by counting the exchange paths involving more than six helium atoms. The result is robust to the precise value of this cut-off, i.e., similar results are obtained with five- or seven-atom exchange paths. As pointed out in Ref. Kwon et al., 2000, this local estimator based purely on the exchange path length does not reflect the tensorial nature of the superfluid response that is predicted from the linear response definition, Eq. (5). An alternative local estimator that is derived from decomposition of Eq. (5) into contributions from small cells has recently been proposed in Ref. Draeger and Ceperley, 2003. This alternative estimator does possess the correct tensorial nature of the linear superfluid response, but unfortunately it is subject to extremely large fluctuations. To obtain meaningful values within small regions such as the first solvation shell of OCS would require an extremely high computational effort. (The application of this estimator in Ref. Draeger and Ceperley, 2003 employed cylindrical averaging over the length of a linear chain of three HCN molecules, which reduces the fluctuations.) Thus, in order to make a microscopic analysis of the effect of the surrounding helium on the moment of inertia of the embedded H2-OCS complex, we employ here the original local estimator of superfluid fraction employing long exchange path length.

## III Structure and Rotational Constants of Free OCS-H2

We first performed a PIMC calculation on the free H2-OCS complex, i.e., without any helium atom present. Figure 2 shows the density distribution of the single hydrogen molecule around OCS in the absence of helium.

The hydrogen molecule is clearly located at and around the global minimum of H2-OCS potential. Its average position is $`r=3.63\pm 0.33`$ Å, $`\theta =106.5^{}\pm 8.5^{}`$. The uncertainties are evaluated as the fluctuations $`\mathrm{\Delta }x=\sqrt{x^2x^2}`$ which provide a measure of the widths of the single peak in the density distribution. These PIMC values of $`r`$ and $`\theta `$ extracted from the finite temperature density distributions are very similar to the corresponding values obtained from ground state expectation values, namely $`r=3.704`$ and $`\theta =105.7`$. Zillich and Whaley (2003) The average hydrogen position defines an average center of mass of the H2-OCS complex. Transforming to the complex body-fixed frame, yields the average coordinates $`r^{}=3.51\pm 0.33`$ Å and $`\theta ^{}=106.5^{}\pm 8.5^{}`$, where $`r^{}`$ is the distance from the complex center of mass and $`\theta ^{}`$ the polar angle from the complex body-fixed $`z`$-axis which is defined to be parallel to the OCS molecular axis. We see that there is only a very slight displacement of the center of mass away from the OCS center of mass ($`0.117`$ Å) as a result of complexing with the light hydrogen molecule.

We compute the moment of inertia tensor of this complex assuming that the hydrogen is rigidly attached to the OCS molecular rotation. Thus, at each imaginary time configuration we evaluate the instantaneous moment of inertia tensor in the (instantaneous) body-fixed frame of the complex which is centered on the center of mass of the complex with $`z`$-axis parallel to the molecular axis, $`x`$-axis perpendicular to this and in the OCS-H2 plane, and $`y`$-axis mutually perpendicular to both $`x`$\- and $`z`$-axes. Averaging over the path integral yields the tensor components

$$I_{ij}=[I_0]ij+m_{H_2}(r^2\delta _{ij}x_ix_j),$$
(6)
where $`I_0`$ is the gas-phase moment of inertia tensor of free OCS, and the coordinates $`x_i`$ are the components of the hydrogen position vector $`\stackrel{}{r}`$ in the body-fixed frame. Note that the $`y`$-axis is a principal axis of the moment of inertia tensor and corresponds to axis $`\widehat{c}`$ below. We then diagonalize this tensor to obtain the three principal values for the moments of inertia, namely $`I_a`$, $`I_b`$, and $`I_c`$, and their corresponding principal axes $`\widehat{a}`$ $`\widehat{b}`$, and $`\widehat{c}`$. We obtain the rotational constants of the complex from the inverse of the principal moments of inertia, e. g., $`A=\mathrm{}^2/2I_a`$.

The resulting moments of inertia, $`I_a`$, $`I_b`$, and $`I_c`$, and rotational constants $`A`$, $`B`$, and $`C`$ are listed in Table 1 (PIMC(1)). The corresponding principal axes are: $`\widehat{a}`$ in the $`zx`$-plane rotated an angle $`\alpha `$ away from the body-fixed $`z`$-axis, $`\widehat{b}`$ perpendicular to this and within the same plane, and $`\widehat{c}`$ perpendicular to the $`zx`$-plane. The angle $`\alpha `$ is also listed in Table 1. Figure 3 shows the relation between the body fixed and principal axes of the complex.

To assess the effect of the displacement of the center of mass away from the OCS molecule, we have also calculated the moment of inertia tensor and corresponding values of $`A`$, $`B`$, $`C`$, and $`\alpha `$ in a body-fixed frame that is centered at the OCS center of mass. These values are shown in Table 1 as PIMC(2). The displacement of the center of mass away from the OCS axis is seen to have only small effects on the rotational constants and the angle $`\alpha `$. The PIMC results are compared in Table 1 with i) the values obtained from exact calculations employing close-coupling and descendant-weighted diffusion Monte Carlo calculations with the same H2-OCS potentialZillich and Whaley (2003), and ii) recent experimental measurements.

We discuss first the comparison with the exact calculations. This comparison allows us to assess the accuracy of the rigid coupling assumption for H2. The PIMC rotational constants are seen to be in excellent agreement ($`1\%`$) with the values derived from converged energy levels obtained with the close-coupling BOUND program.BOUND  Consequently we can conclude that the assumption that H2 is rigidly coupled to the OCS molecular rotation is indeed very accurate for OCS-H2. This is not the case for the analogous OCS-He complex, as is investigated with other methods and discussed in more detail in Ref. Zillich and Whaley, 2003.

The experimental measurements in the right hand column of Table 1 derive from a recent experimental characterization of the free OCS-H2 complex by infra-red spectroscopy.Tang and McKellar (2002) From spectral fits made to observed transitions between low-lying energy levels of the complex, it was determined that OCS-H2 is an asymmetric rotor at low energies. Table 1 shows that the experimentally measured rotational constants (column 3) are in excellent agreement (within $`0.5`$%) with the values obtained from the exact BOUND calculations (column 2). This confirms that the OCS-H2 interaction potential used hereHiggins et al. (2003) is very accurate, at least in the region around its global minima where the single hydrogen is predominantly located.

We have now confirmed both the accuracy of both the OCS-H2 potential and the rigid coupling approximation for the OCS-H2 complex. Given these two calibrations, we can proceed to directly compare the PIMC rotational constants (column 1, PIMC(1)) with the experimental values (column 3). The agreement here is also excellent ($`0.53\%`$). The rotational constants $`A`$ and $`C`$, the angle $`\alpha `$, and the free OCS rotational constant ($`b=0.20285`$ cm-1Hunt et al. (1985) can be used with the ball-and-stick model of Hayman et al. Hayman et al. (1989) to obtain an independent estimate of the structural parameters $`r^{}r_{bs}`$ and $`\theta ^{}\theta _{bs}`$. We note that the experimentally derived estimates for the ball-and-stick parameters, $`r_{bs}=3.719`$ Å, $`\theta _{bs}=110.8^{}`$,Tang and McKellar (2002) lie within the width of the hydrogen density peak in Figure 2.

The consistently close agreement of the PIMC results for all spectroscopic and structural quantities with the corresponding experimental quantities therefore allow us to conclude that a rigid coupling analysis made with path integral densities for H2 provides a highly accurate description of the free OCS-H2 complex. We note also that the quantum averages are consistent with a simple ball-and-stick model, although the large size of the quantum fluctuations render this model of limited applicability beyond confirming the average structures.

## IV Structure and Rotational Constants of OCS-H2 embedded in Helium

Figure 4a shows the density distribution of the single H2 when the OCS-H2 complex is now embedded in a cluster of $`N=63`$ helium atoms. The corresponding helium density is shown in Figure 4b. Note that the origin in all figures is set to be at the OCS center of mass.

The hydrogen distribution is seen to change very little as a result of the surrounding helium atoms (compare Figure 4a with Figure 2), except that the single density peak is somewhat sharper in the presence of helium. This reflects that the presence of the neighboring helium atoms makes the binding of the hydrogen to the OCS more compact. The average location of the H2 molecule is now $`r=3.59\pm 0.31`$ Å, $`\theta =105.8^{}\pm 7.5^{}`$, very similar to its location in the free complex. This location compares well with the values $`r=3.9\pm 0.2`$ Å, $`\theta =111^{}\pm 6^{}`$ extracted from the spectroscopic measurements in Ref. Grebenev et al., 2001a. The close similarity of the structure of the OCS-H2 complex with and without solvating helium suggests that the rigid coupling of the hydrogen to OCS remains a valid approximation when the complex is embedded in helium.

Looking closely now at the helium distribution, it is evident that the first shell structure of this looks very similar to the corresponding first shell structure for the OCS4He64 cluster (see Figure 3 of Ref. Kwon and Whaley, 2001), with one significant difference. This is that the most intense density peak at the global minima consists now of only five helium atoms, instead of the six helium atoms seen for OCS4He64. This difference is due to the fact that one helium atom is now replaced by a more strongly-bound H2 molecule. Related calculations with larger numbers of hydrogen molecules have shown that the six helium atoms located at the global minimum in OCS4HeN are completely replaced by five hydrogen molecules.Patel (2001) (Similar conclusions have been recently reached from an intensity analysis of spectral lines in Ref. Grebenev et al., 2002.)

In order to estimate the rotational constants of the OCS-H2 complex inside the larger helium droplets, we use the microscopic two-fluid theory of the response of the solvating helium density to the molecular rotation.Kwon and Whaley (1999); Kwon et al. (2000) First, we investigate the local perturbation of helium superfluidity around the OCS-H2 complex, using the local superfluid estimator based on the exchange length of the Feynman paths. As in our previous study for the SF6\- and OCS-doped helium droplets,Kwon and Whaley (1999) we choose an exchange length of six or greater as the criterion for paths contributing to local superfluidity at any given position. The results are relatively insensitive to this cutoff length, since the paths are generally split between very small paths (2-5 exchanges) and very long paths ($`N`$ exchanges).

The moment of inertia tensor of the complex inside the helium droplet is then evaluated by summing the rigidly-coupled single hydrogen and the solvating helium contributions to the gas-phase moment of inertia tensor of OCS:

$$I_{ij}=[I_0]_{ij}+[I_{H_2}]_{ij}+[I_{He}]_{ij},$$
(7)
where the hydrogen contribution $`I_{H_2}`$ is given by the second term in Eq. (6). We employ here the body-fixed frame of the free OCS-H2 complex defined with origin on the OCS center of mass (see Section III). This is consistent with the reference frame employed in the analysis of the experimental measurements in Ref. Grebenev et al., 2001a.

Within the local two-fluid approach the helium contribution can be estimated by

$$[I_{He}]_{ij}=m_{He}\rho _{ns}(\stackrel{}{r})(r^2\delta _{ij}x_ix_j)𝑑\stackrel{}{r},$$
(8)
where $`\rho _{ns}(\stackrel{}{r})`$ is the local helium non-superfluid density. This is defined as

$$\rho _{ns}(\stackrel{}{r})=\rho (\stackrel{}{r})\rho _s(\stackrel{}{r}),$$
(9)
where $`\rho (\stackrel{}{r})`$ is the total number density of helium and $`\rho _s(\stackrel{}{r})`$ the local superfluid density estimate obtained by using the long exchange length criterion. In our previous studies of the rotational constants of impurity molecules such as OCS inside pure helium-4 clusters, the molecule-induced non-superfluid fraction is localized essentially in the first shell region.Kwon and Whaley (1999); Kwon et al. (2000) Any non-superfluid density in the second shell was seen to result from cluster finite size effects and decreases as the cluster size increases.Kwon and Whaley (1999) However, in this case of the OCS-H2 complex, the presence of the hydrogen molecule may induce an additional non-superfluid fraction in the second shell region around the OCS. We can determine the extent of this effect by comparing the local non-superfluid helium density in the vicinity of the H2 molecule for (OCS-H2)4He63 with the local non-superfluid density in the corresponding regions for OCS4He64.

Figures 5 (a) and (b) show the non-superfluid helium density distributions of $`N=63`$ helium atoms around the OCS-H2 complex and of $`N=64`$ helium atoms around the OCS molecule, respectively. There is a clear increase in the non-superfluid density in the second helium solvation shell around the OCS-H2 complex in the vicinity of the H2 molecule. This small region of second shell non-superfluid density is evidently due to the presence of the distinguishable hydrogen molecule nearby.

In our two-fluid estimate of the effective moment of inertia, both this additional non-superfluid fraction in the second shell and the non-superfluid fraction of the helium in the first solvation shell are assumed to be rigidly coupled to the rotation of the complex. For computational convenience, we further assume that the additional non-superfluid fraction in the second shell lies in the instantaneous plane including the linear OCS molecule and the single hydrogen molecule. This allows the second shell contribution to be estimated from integration over the density difference between Figures 5 (a) and (b). Note that this provides an azimuthally averaged value for the second shell non-superfluid density. More realistically, we expect this density to be localized in three dimensions around the instantaneous H2 azimuthal position. Such a three-dimensional distribution will not necessarily be accurately described by an azimuthal average. However, sampling the relative azimuthal positions of the H2 and local non-superfluid helium density is computationally extremely expensive, so we have restricted ourselves to the azimuthally averaged approximation here, bearing in mind that this may lead to some inaccuracy in the second shell contribution to the moment of inertia tensor because of the inaccuracy of the underlying mass distribution. The effective moment of inertia tensor of Eq. (7) is then diagonalized to yield the principal axes of the hydrogen complex in helium, $`\widehat{a},\widehat{b}`$, and $`\widehat{c}`$, and the principal moments of inertia tensor $`I_a`$, $`I_b`$, and $`I_c`$.

Possible contributions from the superfluid are limited by angular momentum and adiabatic following constraints, as discussed in detail in Ref. Kwon et al., 2000, and are consequently very small. A recent angular-momentum-consistent calculation for bare OCS in helium has confirmed that the superfluid contribution is negligible in this case,Huang et al. (2003) and this is expected to be the same for the OCS-H2 complex.

The resulting moments of inertia and principal axis angle $`\alpha `$ are listed in Table 2.

The average of the three PIMC principal moments of inertia is in excellent agreement with the experimentally derived average (to 4%), lying within the statistical error of the path integral estimate. However we note that the PIMC estimates for three principal values of the moment of inertia differ from their corresponding experimental values $`I_a`$, $`I_b`$, and $`I_c`$, by $`+23\%`$, $`+10`$% and $`11`$%, respectively. There are two possible contributions to these individual discrepancies. First, as discussed above the local superfluid estimator based on exchange path length does not reflect the tensorial nature of the superfluid response, and consequently it may not distinguish effectively among the three principal axes $`\widehat{a}`$, $`\widehat{b}`$ and $`\widehat{c}`$. Second, as noted above, we have approximated the contribution from the second helium solvation shell as deriving from a non-superfluid density restricted to the OCS-H2 plane. Small inaccuracies in the second shell non-superfluid mass distribution resulting from this approximation may give rise to errors in the estimated contribution of this shell to the moment of inertia tensor. The fact that the individual principal moment of inertia values are not achieved at the same accuracy as the average value, indicates that the mass distribution in the second shell is not predicted with sufficient accuracy from our simple estimate based on the azimuthally averaged non-superfluid density. The difference between the experimental value of the principal axis angle $`\alpha `$ and the PIMC estimate of this seen in Table 2 can also be understood to result from this effect, since like the individual moments of inertia, $`\alpha `$ derives from diagonalization of the moment of inertia tensor. Finally, any inaccuracy in the individual values of $`I_a`$, $`I_b`$, and $`I_c`$ will propagate to the estimate of the inertial defect $`\mathrm{\Delta }=I_cI_aI_b`$. We obtain a value $`\mathrm{\Delta }=222`$ amu Å2. This is negative, in agreement with the experimental finding in Ref. Grebenev et al., 2001a and implying a non-planar effective complex in helium,Gordy and Cook (1984) but is larger in magnitude than the experimental value $`\mathrm{\Delta }100`$ amu Å2. This discrepancy is also consistent with the 10 - 23% inaccuracy in the individual moment of inertia values deriving from the effect of using an approximate mass distribution from the second helium solvation shell.

In order to assess the importance of the second-shell helium contribution to the moment of inertia of the complex, we show in Table 3 the various contributions to the moments of inertia, namely, from the H2 density and from the non-superfluid helium density in the first and second solvation shells, respectively. As can be seen, the second-shell helium contribution is quite significant, amounting to $``$ 18% of the first-shell helium contribution to the average moment of inertia of the complex. We find that if the contributions from the second solvation shell are omitted (OCS-H2 column plus He I column in Table 3), the average moment of inertia differs from the experimental quantity by a greater amount, namely $`8`$%, while the individual principal moments of inertia differ now from experiment by $`+3`$%, $`+2`$% and $`23`$%, respectively. The fact that the average moment of inertia is now significantly lower and in poorer agreement with the corresponding experimental value confirms the need to take the second shell non-superfluid contribution into account.

Since we calculate directly the moment of inertia tensor of the OCS-H2 complex, a comparison of the principal moments of inertia with corresponding experimental values is the best way for us to calibrate our accuracy. Assessment of the resulting rotational constants is also possible, but is complicated by the need to invert the principal values and the consequent increase in error. Table 4 shows the comparison of the PIMC rotational constants and the corresponding experimental values. Even though the average rotational constant is less accurate than the average principal moment of inertia, the PIMC-based estimate for the average rotational constant is still in good agreement with the experimental value, to $``$ 15%. Given the approximate description of the second shell helium contribution, this would appear to be excellent agreement.

## V Discussion

We have presented microscopic quantum calculations of the rotational constants of OCS-H2 both as a free complex and when embedded in helium droplets. The analysis was based on path integral calculations, and employed an assumption of rigid coupling of the H2 motion to the OCS rotation, as well as the microscopic local two-fluid theory to evaluate the helium contribution to the moment of inertia. The OCS-H2 complex is found to be an asymmetric rotor, and to possess a very similar structure when free and when embedded in helium. The complex is seen to induce a local non-superfluid helium density in the second solvation shell, in the immediate vicinity of the H2 molecule, as well as in the first shell. The overall effect of the solvating helium is to change the complex geometry as measured spectroscopically, from planar to non-planar, reflecting an additional moment of inertia contribution from the solvating helium. The calculated moments of inertia derived from the two-fluid estimates and corresponding rotational constants are in excellent agreement with experimentally measured values for the free OCS-H2 complex, with individual values within 3%. For the OCS-H2 complex embedded in a helium cluster, the average moment of inertia is in excellent agreement with the corresponding experimental average, within $`4\%`$, when the contribution from the non-superfluid density induced by the H2 molecule in the second solvation shell of helium is taken into account. The individual values of the moments of inertia have larger deviations from experiment, $`1023`$%, but are still in good agreement. These individual deviations, as also the deviation in angle $`\alpha `$ and in magnitude of inertial defect $`\mathrm{\Delta }`$ may derive from inaccuracies in the components of the moment of inertia tensor resulting from treating the second shell helium contribution as azimuthally symmetric.

The two-fluid analysis made here provides a physically consistent explanation of the anomalous effective masses assigned to the H2 molecule in the extended shell model proposed in Ref. Grebenev et al., 2001a. In that model, an extension of the earlier donut model for OCS in helium droplets,Grebenev et al. (2000b) the increased moment of inertia was assigned to contributions from H2 and from non-superfluid helium in the first solvation shell only. The latter was estimated from a close packing model of our PIMC helium density distributions,Kwon et al. (2000) with effective helium masses of 0.55 amu assigned to approximate the theoretical non-superfluid density. The contribution from the H2 molecule was described with an adjustable effective mass parameter, whose best fit value to experiment was 10 amu. Grebenev et al. (2001a) This large increase in effective mass of H2 was attributed in Ref. Grebenev et al., 2001a to the substitution of one indistinguishable helium atom by a distinguishable H2 molecule, without any associated change in the surrounding helium density distribution. The analysis made here provides a simpler and more physical explanation for the anomalously large effective mass of H2, namely, that this necessarily results when the H2-induced second shell non-superfluid density is neglected and the moment of inertia increment is assumed to result only from the first solvation shell density components. The fitted value of the H2 effective mass is larger than its natural mass because this adjustable parameter must absorb the second shell contributions in the extended shell model of Ref. Grebenev et al., 2001a. It is therefore identified as an artifact of the model that would be removed if the model were extended to include the second shell helium contribution.

A rigid coupling of the hydrogen molecule to rotation of a heavy molecule such as OCS seen here is not unexpected. Related studies have shown that this description becomes less accurate for higher total angular momentum states of the complex.Zillich and Whaley (2003) It is useful to compare this behavior of the OCS-H2 complex with that of its cousin, the OCS-He complex, which is considerably less rigid (see, e.g., the comparative analysis in Ref. Zillich and Whaley, 2003). Despite having similar topology of interaction potentials, the H2 molecule has considerably stronger binding to OCS than does He. This results in a more sharply modulated structure, less delocalization, and more rigidity in coupling of its density to the OCS motion, reflecting the presence of low lying excitations of a rigid complex. Nevertheless, it is important to realize that the hydrogen component is still a highly quantum element and this becomes very evident for larger $`M`$ (see below).

The excellent agreement with a rigid coupling model for the free complex suggests that similar rigid coupling, or more general quasi-adiabatic coupling,Quack and Suhm (1991); Zillich and Whaley (2003) descriptions might provide good approximations for the analysis of OCS(H2)M, both free and embedded in helium droplets. However, at larger sizes, in particular for $`M>11`$, we have recently shown that the hydrogen component possesses an anisotropic superfluid state.Kwon and Whaley (2002) This state is by definition characterized by a lack of rigid response to rotation about the molecular axis. The first solvation shell is complete at $`M=17`$, and at intermediate $`M`$ values one can identify precursors to the superfluid state that possess significant permutation exchanges within certain segments of the local solvation structure.Kwon and Whaley (2002) Thus for intermediate sizes one expects the values of rotational constants to reflect a balance between rigidity due to the strong OCS-H2 and H2-H2 interactions, and lack of rigidity due to onset of these permutation exchanges. The intermediate-size hydrogen complexes with OCS provide a rich opportunity to analyze the detailed evolution from full rigidity to anisotropic rigidity and superfluidity.

The high accuracy of this two-fluid analysis for the moments of inertia and rotational constants of the OCS-H2 complex when embedded in helium provides confirmation of the accuracy of the underlying local two-fluid theory. This analysis of moments of inertia and rotational constants for OCS-H2 inside a helium droplet provides the first microscopic quantum calculation of rotational constants for a van der Waals complex inside helium. The average values are found to be highly accurate, and the slightly larger deviations for the individual values understandable in terms of simplifications of the helium non-superfluid density made here to allow computational tractability. The present analysis thereby extends the previous findings of highly accurate two-fluid calculation of rotational constants for the isolated molecules SF6 and OCS in helium clustersKwon and Whaley (1999); Kwon et al. (2000) to embedded molecular clusters. In the case of these heavy molecules and clusters for which high quality interaction potentials are available to enable meaningful microscopic calculations to be made, the two-fluid theory thus appears to provide an accurate microscopic description of response of a solvating superfluid helium droplet to the molecular rotation.

## VI Acknowledgments

This work has been supported by the Korea Science & Engineering Foundation through its Basic Research Program (grant R01-2002-000-00326-0 to YK) and by the Chemistry Division of the National Science Foundation (grant CHE-0107541 to KBW). KBW thanks the Miller Institute for Basic Research in Science for a Miller Research Professorship for 2002–2003.


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# Contents

## 1 Introduction

The knowledge of the history of the observable Universe before the epoch of nucleosynthesis is rather limited. However, it is widely believed that an early era of cosmological inflation existed . The dynamics of the Universe was dominated by a homogeneous scalar field, called the inflaton field, during this era. The potential for the inflaton field accounted for almost all of the energy density of the Universe. The latter decreased with time as the scalar field rolled slowly down the slope of the potential. Apart from explaining the observed large scale homogeneity and isotropy of the Universe, the inflationary paradigm explains structure formation as having been seeded by tiny primordial density fluctuations. String theory, being a consistent theory of quantum gravity, ought to play a crucial role in providing a viable theory of inflation. An interesting direction that has been followed during the last couple of years is the study of inflation in the context of annihilation of extended objects called Dirichlet branes. There are unstable configurations of these branes in which various scalar fields arise in the low energy effective actions. Among these are the transverse scalars governing the motion of the branes, the ‘tachyon’ field corresponding to the instability of the configuration and moduli fields describing the background geometry. One or more of these could play important roles in inflation. An incomplete list of references is ; see also  for a recent review.

In this paper we study the annihilation of a brane-antibrane system as a model of hybrid inflation inspired by string theory. The basic idea was first proposed in Ref. (see also ). In these models, interbrane separation acts as the inflaton field, and the one that causes exit from the inflationary universe is the tachyon field. The latter is a scalar field corresponding to the lowest level excitation of the open string which connects the brane and the antibrane. It becomes tachyonic when the interbrane separation reaches the string scale. We consider a pair of Dirichlet six and anti-sixbrane in (a caricature of) a Calabi-Yau space. Three of the worldvolume directions of the branes are wrapped on a three dimensional torus $`T^3`$. The branes fill the spacetime we live in, but are separated in an internal three space, which we take to be a three dimensional sphere $`S^3`$ or a real projective three-space $`RP^3`$. The inflaton is the four dimensional scalar field that corresponds to the separation between the branes. There is an attractive potential between the brane and the anti-brane, which, at large distances, is given by the solution of the Poisson equation on the transverse space $`S^3`$ (or $`RP^3`$). This potential drives inflation. However, when the branes come close enough, an instability develops and the rolling of this tachyonic scalar field causes the universe to exit from the inflationary phase. We find that it is possible to obtain enough expansion, although the density perturbations tend to be slightly higher, with reasonable input parameters (string coupling, string length and sizes of the internal space). We emphasize that ours is not a ‘brane world model’. In our model, the universe, at the end of inflation and the subsequent tachyon condensation, settles to a closed string vacuum determined by the Calabi-Yau manifold (possibly with fluxes, so that we have minimal supersymmetry).

It has been suggested that this annihilation scenario could be modified by starting with different numbers of branes and antibranes, so that one finally ends up with one (or more) brane(s) on which we live. However, this would require one to start with a net brane charge on the compact transverse space. This is disallowed by the requirement charge neutrality on a compact space.

The plan of the paper is as follows. In the next section, we review some aspects of brane-antibrane geometry and dynamics. In Sec. 3, we couple this system to gravity and derive the equations of motion. These are then analyzed numerically in Sec. 4. In the final section, we end with some comments.

## 2 Dynamics of brane-antibrane & spacetime geometry

Type II string theory has Dirichlet branes of all dimensions. More specifically, a stack of parallel D$`p`$-branes for even (respectively odd) values of $`p`$ are supersymmetric in type IIA (IIB) in flat ten dimensional spacetime. These D-branes satisfy BPS condition and break half of the supersymmetries222Type IIA string has non-supersymmetric, i.e., non-BPS branes for all odd values of $`p`$, and conversely in IIB.. An antibrane is oriented opposite to a brane, and breaks the other half. Together, a parallel brane-antibrane pair (or a stack of them) give rise to a non-supersymmetric configuration. There is an attractive force between branes and antibranes. This is due to the exchange of massless graviton, dilaton and Ramond-Ramond (RR) forms333For BPS, i.e., supersymmetric brane configurations, the attractive force due to graviton and dilaton is cancelled by the repulsive force due to RR gauge fields. (that are responsible for the charge of the branes), as well as the infinite tower of stringy fields; all of which are closed string modes.

Let us now focus our attention on a brane-antibrane pair, which we will simply refer to as branes in the following. When the distance $`r`$ between the branes is large (in units of the string length scale $`\sqrt{2\pi \alpha ^{}}`$), this force can be calculated from an effective field theory, and is of Coulomb type $`r^{p8}`$, where $`r`$ is the radial coordinate transverse to the branes. This results in a potential for the open string scalar fields $`Y^i`$, ($`i=1,\mathrm{},9p`$, $`r=2\pi \alpha ^{}|Y|`$) on the $`(p+1)`$-dimensional worldvolume of the branes.

Below a critical value $`\pi \sqrt{2\alpha ^{}}`$ of interbrane separation, an instability develops. This manifests itself by making the lowest scalar excitation $`T`$ on the open string (connecting the branes) tachyonic. (At the critical separation, the energy due to the stretching of the string is just enough to balance the negative zero point energy.) This instability is captured by a potential $`V(T,Y)`$. Since both $`T`$ and $`Y^i`$ are excitations of the open string, their interaction is at the tree level (classical) and dominates over the potential term involving the $`Y`$s. This is because the latter arises from exchange of gravitons etc. in the loops. Moreover, at separations comparable to the string scale, all the massive modes of the string need to be taken into account, and the simple analysis based on the effective field theory breaks down.

The spacetime geometry we are interested in is not the ten dimensional flat space, but a product of (3+1)-dimensional flat spacetime with a six dimensional internal space $``$. In the absence of any brane, type II theory has $`𝒩=2`$ supersymmetry in four dimensions when $``$ is a manifold of SU(3) holonomy, a Calabi-Yau space. (In  the internal manifold is taken to be a torus, which preserves all the supersymmetries. Subsequently, Ref. considered an orbifold of torus which is a singular limit of a Calabi-Yau space. However, in the latter, interbrane separation is not the inflaton.)

There are a large number of moduli fields in any of these compactification schemes. However, recent developments show that almost all these moduli can be frozen by turning on suitable fluxes in $``$, and/or taking an ‘orientifold quotient’. What is more, the resulting theory has minimal, i.e., $`𝒩=1`$ supersymmetry. Be that as it may, a detailed model is beyond the scope of the present work. We work with the assumption that some mechanism is at place to freeze the unwanted fields, so that the only closed string fields are the graviton and the RR $`(p+1)`$-form.

We will further assume, following the picture advocated in Ref., that the Calabi-Yau space is a three-torus $`T^3`$ fibration over a three dimensional base space $``$. Among possible base spaces are those that could topologically be the three-sphere $`S^3`$, or the projective space $`RP^3`$, especially if an orientifold quotient is used. In other words, as far as the topology of $``$ is concerned, it can locally be written as a product $`=T^3\times S^3`$ (though at special points of $``$, the fibre $`T^3`$ may degenerate). A single D6-brane which fills our spacetime, preserves half of the supersymmetries if the compact part of its worldvolume is along $`T^3`$. An anti-brane, as usual, preserves the other half and together they break all the supersymmetries. This configuration is a non-supersymmetric excitation over the supersymmetric vacuum determined by $``$. From now on we will work with this system of D6-$`\overline{D6}`$ branes. As far as the base $``$ is concerned, these branes are zero dimensional and sit at specific points. A realistic calculation would require the knowledge of explicit Calabi-Yau metrics, which unfortunately are not available. We will, therefore, consider a crude approximation of a Calabi-Yau manifold by treating $``$ to be $`T^3\times `$. Moreover, we will put a flat metric on $`T^3`$ and the standard round metrics on $`S^3`$ and $`RP^3`$, and neglect the back reaction of the branes on the metric of these spaces.

The potential energy of this system of branes comes from two sources. First, there is a contribution from the tension of the 6-branes wrapping $`T^3`$. This is

$$_0=2𝒯_6V_{},$$

where $`𝒯_6`$ is the 6-brane tension and $`V_{}`$ is the volume of $`T^3`$. Secondly, we have the energy due to the Newtonian and Coulombic interactions. If we assume that the branes are far apart on $``$, this can be obtained by solving the Poisson equation. The strength of this interaction is determined by $`G_{N()}=(2\pi g_s^2)(2\pi \alpha ^{})^4/8V_{}`$, and the interaction energy is

$$_{\text{int}}=2𝒯_6V_{}\frac{g_s\sqrt{2\pi \alpha ^{}}}{8\sqrt{2\pi }}G(r)2𝒯_6V_{}\mathrm{\Phi }(r),$$
(2.1)
where, $`r`$ is the geodesic distance between the branes and

$$G(r)=\{\begin{array}{cc}\left[(r\pi R_S)\mathrm{cot}\left(\frac{r}{R_S}\right)R_S\right]/4\pi ^2R_S^2,\hfill & \text{for }S^3\hfill \\ & \\ (2r\pi R_P)\mathrm{cot}\left(\frac{r}{R_P}\right)/4\pi ^2R_P^2,\hfill & \text{for }RP^3,\hfill \end{array}$$
(2.2)
is the solution of Poisson equation obtained by following the general procedure outlined in . As mentioned earlier, we have assumed the standard metric and ignored back-reaction due to the branes.

The effective field theory in (3+1)-dimensional spacetime has three scalar fields corresponding to the transverse motion on $``$. The second contribution to the potential energy described above gives rise to a potential term $`2𝒯_6V_{}\mathrm{\Phi }(Y)`$ for the field $`Y`$ which corresponds to the interbrane separation in $``$. To get $`\mathrm{\Phi }(Y)`$, one substitutes $`r=2\pi \alpha ^{}Y`$ in eqns.(2.1) and (2.2). Notice that, while the interaction term $`_{\text{int}}`$ is due to (6+1)-dimensional gravity, the size of the internal space being small, its effect is to provide a potential term for the field $`Y`$ in (3+1) dimensions.

Incorporating the kinetic energy of $`Y`$, which we recall is of the Born-Infeld form, we can write the lagrangian for the field $`Y`$ and the ‘tachyon’ field $`T`$ as

$$_{\text{matter}}=2T_6V_{}\left(V(T,Y)\sqrt{1(2\pi \alpha ^{})^2(2f_c_\mu T^\mu \overline{T}+_\mu Y^\mu Y)}+\mathrm{\Phi }(Y)\right),$$
(2.3)
where, $`f_c=2\mathrm{ln}2/\pi `$, and $`V(T,Y)`$ is a potential for the tachyon field alluded to earlier. An expression for this potential can be proposed by a straightforward generalization of the result derived in boundary string field theory (BSFT)

$$V(T,Y)=\mathrm{exp}\left(2\pi \alpha ^{}\left(Y^2\frac{1}{2\alpha ^{}}\right)|T|^2\right).$$
(2.4)
This form of the potential can be motivated in the following way. When the interbrane separation is zero, this potential matches with that proposed by boundary string field theory. For small values of tachyon, by expanding the exponential it is easy to see that it correctly produces the tachyon mass formula.

The potential (2.4), however, does not give the expected asymptotic behaviour for the tachyon. A better choice follows from the recent proposal of Ref.

$$V(T,Y)=\mathrm{sec}\left(2\pi \alpha ^{}|T|\sqrt{Y^2\frac{1}{2\alpha ^{}}}\right).$$
(2.5)
Both the functions have the property that for $`Y^2>1/2\alpha ^{}`$, the mass-square of the field $`T`$ is positive, indeed the potential is extremely steep for large separation of branes. On the other hand, it becomes tachyonic below the critical separation. We find that our conclusions are largely independent of the two possible choices.

## 3 Coupling to gravity

We will now couple the above field theory of scalars $`T`$ and $`Y`$ to (3+1)-dimensional gravity. We will assume a Friedmann-Robertson-Walker metric,

$$ds^2=dt^2+a^2(t)\left(dx^2+dy^2+dz^2\right),$$

(with zero spatial curvature for simplicity). Since we are primarily interested in the time evolution of the fields, let us further assume $`T=T(t)`$ and $`Y=Y(t)`$, i.e., both the tachyon $`T`$ and the scalar $`Y`$ are functions only of time.

The lagrangian that describes the dynamics of this universe is

$$=\frac{3}{\kappa ^2}(a\dot{a}^2+a^2\ddot{a})2𝒯_6V_{}a^3\left(V(T,Y)\sqrt{1(2\pi \alpha ^{})^2(2f_c|\dot{T}|^2+\dot{Y}^2)}+\mathrm{\Phi }(Y)\right).$$
(3.1)
The four dimensional gravitational constant $`\kappa ^2`$ is obtained in terms of the ten dimensional coupling constant $`\kappa _{(10)}^2`$ through

$$\frac{1}{\kappa ^2}=\frac{V_{}V_{}}{\kappa _{(10)}^2}=\frac{2\pi ^2\widehat{R}_T^3\widehat{R}_P^3}{g_s^2(2\pi \alpha ^{})}=2𝒯_6V_{}\frac{\pi ^{3/2}\widehat{R}_P^3}{\sqrt{2}g_s}(2\pi \alpha ^{})\mathrm{for}RP^3,$$
(3.2)
where, $`\widehat{R}_P=R_P/\sqrt{2\pi \alpha ^{}}`$ is the radius measured in string units. (The value of $`\kappa ^2`$ for $`S^3`$ base space is twice that of $`RP^3`$.) The ratio of the string scale to the four dimensional Planck scale that follows from the above is $`(m_s/m_P)^2=g_s^2/8\pi ^2\widehat{R}_T^3\widehat{R}_P^3`$.

The equations of motion are easily derived:

$`{\displaystyle \frac{2}{3}}\dot{H}+H^2`$ $`=`$ $`{\displaystyle \frac{g_s\sqrt{2}}{3\pi ^{3/2}\widehat{R}_P^3(2\pi \alpha ^{})}}\left(V\sqrt{_I}+\mathrm{\Phi }\right),\text{for }RP^3,`$ (3.3)
$`(2\pi \alpha ^{})^2\ddot{Y}`$ $`=`$ $`_I\left({\displaystyle \frac{1}{V}}{\displaystyle \frac{dV}{dY}}+(2\pi \alpha ^{})^23H\dot{Y}+{\displaystyle \frac{1(2\pi \alpha ^{})^2\dot{Y}^2}{\sqrt{_I}V}}{\displaystyle \frac{d\mathrm{\Phi }}{dY}}\right),`$ (3.4)
$`2f_c\ddot{T}`$ $`=`$ $`_I\left({\displaystyle \frac{1}{(2\pi \alpha ^{})^2V}}{\displaystyle \frac{dV}{dT}}+6Hf_c\dot{T}{\displaystyle \frac{2f_c\dot{T}\dot{Y}}{\sqrt{_I}V}}{\displaystyle \frac{d\mathrm{\Phi }}{dY}}\right),`$ (3.5)
where, $`H=\dot{a}/a`$ and $`_I=1(2\pi \alpha ^{})^2(2f_c|\dot{T}|^2+\dot{Y}^2)`$. In addition, we have

$$H^2=\frac{1}{3}\kappa ^2\rho =\frac{2}{3}\kappa ^2𝒯_6V_{}\left(V/\sqrt{_I}+\mathrm{\Phi }\right).$$
(3.6)
As a matter of fact, the above equations simplify in practice. At early times, when the separation between the branes is large, the steep potential $`V`$ (eqn.(2.4) or (2.5)) keeps $`T`$ pinned at $`T=0`$, thereby yielding $`V=1`$. Once the tachyon is excited, the potential $`\mathrm{\Phi }`$ can be neglected. (Recall that it is due to one loop effect, while the interaction between tachyon and $`Y`$ is at tree level.) In our numerical computation, we take care of this by freezing $`\mathrm{\Phi }`$ at the point where the field $`T`$ is excited.

The overall potential seen by the field $`Y`$ at the early stages of evolution, and indeed until the excitation of the scalar $`T`$, is

$$𝒱_{\text{eff}}(Y)=2𝒯_6V_{}\left(1+\mathrm{\Phi }(Y)\right)=2𝒯_6V_{}\left(1+\frac{g_s\sqrt{2\pi \alpha ^{}}}{8\sqrt{2\pi }}G(2\pi \alpha ^{}Y)\right).$$
(3.7)
For large brane separations comparable to the radius of $``$, this potential goes as $`𝒱_{\text{eff}}1A\left(Y/\widehat{R}\right)^2`$. Although this is not flat, we will see that slow roll conditions are satisfied. Note that the behaviour of $`𝒱_{\text{eff}}`$ is different from that of , where it is of the form $`abx^4`$.

## 4 Time evolution and Y-driven inflation

The equations of motion (3.3)–(3.6) are unfortunately not amenable to analytic solution. We therefore proceed to solve them numerically. It has already been noticed in a similar set up in Ref.  that, in order to get sufficient inflation, the branes should initially be as far as apart as possible in the compact space. For the transverse space $`S^3`$ or $`RP^3`$, this means that they must be close to a pair of antipodal points to begin with. To be concrete, we will present most of our numerical results for $`RP^3`$ and comment on the (mostly quantitative) differences for the $`S^3`$ at the very end.

To begin with, we also assume that the branes start with zero initial velocity, so once they start moving, they approach each other head on. These are the initial conditions that we use for $`Y`$. The field $`T`$, at this point, is in an extremely steep potential, and therefore it is a very massive one. Fluctuations of $`T`$ in this case would cost a lot of energy and within our framework it makes sense to set $`T`$ to zero444As we did for massive string states. In spite of this, it may be instructive to look at the fluctuations of $`T`$ at the initial epoch, and we will return to this point later in this section..

As the branes approach each other, $`T`$ starts becoming lighter and when the interbrane separation nears the critical value $`Y1/\sqrt{2\alpha ^{}}`$, the dynamics of $`T`$ becomes important. Close to this transition point, we mimic the fluctuation of $`T`$ by transferring a small part of the kinetic energy of $`Y`$ to $`T`$ at

$$Y_c=c_Y/\sqrt{2\alpha ^{}},(1.0\stackrel{<}{}c_Y\stackrel{<}{}\mathrm{\hspace{0.25em}1.5}).$$
(4.1)
The fluctuation sets off an oscillation of $`T`$. Once the separation goes below the critical value, $`T`$ becomes tachyonic and starts to roll down the potential $`V(T,Y)`$. We have already seen that the interaction between $`T`$ and $`Y`$ is at tree level. Therefore, once $`T`$ is excited, it is a valid approximation to neglect the potential $`\mathrm{\Phi }(Y)`$. In our solution, we take care of this by freezing the value of $`\mathrm{\Phi }`$ to $`\mathrm{\Phi }(Y_c)`$. Strictly speaking, for $`YY_c`$, we are in a stringy regime, and the low energy effective field theory description really breaks down. However, once the tachyon starts rolling, its dynamics dominates. An effective field theory is once again a good description.

It might be argued that the parameter $`c_Y`$ introduces an unnecessary element of arbitrariness, one that could, in principle, have been eliminated had we engaged in a full string theoretic calculation. This exercise being intractible, we find it instructive to examine, at this stage, the dependence of the time evolution of the fields $`T`$ and $`Y`$ on $`c_Y`$. For this purpose, and even for the rest of the numerical analysis, it is convenient to consider the normalized field $`\theta _Y`$:

$$\theta _Y=\frac{\sqrt{2\pi \alpha ^{}}Y}{\widehat{R}_P}\frac{Y}{\widehat{R}_P},0\theta _Y\frac{\pi }{2}.$$
(4.2)
As an examination of Figs. 1(a,b) shows, the subsequent evolution does not suffer any qualitative change as $`c_Y`$ is varied over a reasonably large range. Quantitatively, the onset of the rapid roll down towards $`\theta _Y=0`$ is delayed or brought forward. This, in turn, determines the instant at which $`T`$ becomes tachyonic and rolls down the potential. As we shall see below, most of the inflation would have taken place before this transition point is reached. Therefore, the number of e-foldings is largely independent555Of course, if $`c_Y`$ were to be so large as to necessitate the freezing of $`\mathrm{\Phi }(Y)`$ relatively close to the antipodal points, the above arguments clearly would not hold. of $`c_Y`$. In the remainder of this analysis we shall use a representative value of $`c_Y`$, namely $`c_Y=1.2`$.

Another aspect that needs looking at is the dependence on the amount of kinetic energy that is transferred from $`Y`$ to $`T`$. While the heuristic picture presented above suggests that this fraction should be a small one, in our investigations we have allowed for a fairly large variation. The results are depicted in Figs. 1(c,d). Once again, it is obvious that no qualitative change is brought about in the dynamics by transferring a large amount of energy to the would-be tachyon. Hence, for the remainder of this analysis we shall consider the case in which only 1% of the kinetic energy of $`Y`$ is transferred to $`T`$, at the point $`Y=c_Y/\sqrt{2\alpha ^{}}`$.

Let us now study, in detail, the complete time evolution of the system for a representative set of parameter values. As has already been pointed out, when the interbrane separation is large compared to the string length, the field $`T`$ should not develop at all. In other words, at very early epochs, one should start with $`T_{\mathrm{init}}=0,\dot{T}_{\mathrm{init}}=0`$. The classical equations of motion (3.5) immediately dictate that the field should continue to be firmly pinned at $`T=0`$. Consequently, as $`Y`$ rolls down the potential $`\mathrm{\Phi }(Y)`$, it exchanges energy only with gravity. With the effective potential $`𝒱_{\text{eff}}(Y)`$ being a slowly varying function of $`Y`$ (at least for $`YR_{}`$), one expects that the initial evolution of $`Y`$ would be a very slow one. With the time evolution of $`H`$ being governed by eqn.(3.6), this immediately translates to an even slower time variation of $`H`$. Both these expectations are borne out by Fig. 2(a). An immediate consequence is that the universe experiences an (approximately) exponential growth rate with the number of e-foldings, defined through

$$N_e(t)=_{t_0}^t𝑑tH(t),$$

growing almost linearly with $`t`$.

Once the field $`T`$ is excited, the dynamics undergoes a qualitative change. The field $`T`$, still with a positive mass-square, can now oscillate about its mean position (see Fig. 2(b)). With $`Y`$ continuing its roll down towards $`Y=1/\sqrt{2\alpha ^{}}`$, the effective mass of $`T`$ decreases with time, thereby increasing the oscillation time period. As $`Y`$ falls below the critical value $`1/\sqrt{2\alpha ^{}}`$, $`T`$ becomes momentarily massless, then turns tachyonic. This is reflected by a brief slowdown of the time evolution of $`T`$, only to be followed by a rapid rolling down the potential. It is interesting to note that even with an evolving $`T`$, the Hubble parameter is almost constant in time (at least, in the initial phase). Only after $`T`$ has rolled down the potential sufficiently, does $`H(t)`$ start to suffer a (modest) decrease (see Fig. 2(c)).

### 4.1 Conditions for slow roll

Let us now discuss the conditions for slow roll. An investigation of equations (3.4) and (3.6) show that the slow roll parameters are quite like the standard ones with $`𝒱_{\text{eff}}`$ in (3.7) as the potential. In the regime in which we are interested in their values, it is easy to check that the Born-Infeld form of the action does not make much of a difference. Moreover, for most of the inflationary epoch, the evolution of $`T`$ can safely be neglected. The parameters that characterize slow roll, are

$$\epsilon \frac{1}{4T_6V_{}\kappa ^2}\left(\frac{𝒱_{\text{eff}}^{}}{𝒱_{\text{eff}}}\right)^2,\eta \frac{1}{2T_6V_{}\kappa ^2}\left(\frac{𝒱_{\text{eff}}^{\prime \prime }}{𝒱_{\text{eff}}}\right),\xi \left(\frac{1}{2T_6V_{}\kappa ^2}\right)^2\left(\frac{𝒱_{\text{eff}}^{}𝒱_{\text{eff}}^{\prime \prime \prime }}{𝒱_{\text{eff}}^2}\right),$$
(4.3)
where, the factors of $`2T_6V_{}`$ can be attributed to non-canonical normalization of the field $`Y`$. Inflation is of slow roll type if $`\epsilon ,|\eta |,|\xi |1`$. For the case of the $`RP^3`$ these expressions read

$`\epsilon `$ $`=`$ $`{\displaystyle \frac{g_s}{8(8\pi )^3(2\pi )^{1/2}\widehat{R}_P}}\left[{\displaystyle \frac{2\mathrm{cot}\theta _Y\left(2\theta _Y\pi \right)\mathrm{csc}^2\theta _Y}{1+c_{RP}(2\theta _Y\pi )\mathrm{cot}\theta _Y}}\right]^2,`$
$`\eta `$ $`=`$ $`{\displaystyle \frac{1}{32\pi }}{\displaystyle \frac{\mathrm{csc}^2\theta _Y\left(2+\left(2\theta _Y\pi \right)\mathrm{cot}\theta _Y\right)}{1+c_{RP}(2\theta _Y\pi )\mathrm{cot}\theta _Y}},`$ (4.4)
$`\xi `$ $`=`$ $`{\displaystyle \frac{\mathrm{csc}^2\theta _Y}{8(16\pi )^2}}{\displaystyle \frac{2\mathrm{cot}\theta _Y\left(2\theta _Y\pi \right)\mathrm{csc}^2\theta _Y}{\left(1+c_{RP}(2\theta _Y\pi )\mathrm{cot}\theta _Y\right)^2}}\left[6\mathrm{cot}\theta _Y\left(2\theta _Y\pi \right)\left(2\mathrm{cot}^2\theta _Y+\mathrm{csc}^2\theta _Y\right)\right],`$
where, $`c_{RP}=g_s/(8(2\pi )^{5/2}\widehat{R}_P),`$ and, for convenience, we have set $`2\pi \alpha ^{}=1`$. It is worth pointing out that $`\eta `$ and $`\xi `$ are, for most part, independent of the parameters of the model666We thank Nima Arkani-Hamed for emphasizing this point.. Therefore, the slow roll conditions are largely unaffected, leaving us the freedom to vary the parameters.

It is easy to see that $`\epsilon |\eta |`$. As Fig. 3(a) shows, $`|\eta |1`$ as long as $`\theta _Y\stackrel{>}{}\mathrm{\hspace{0.25em}0.5}`$. As can be checked, $`\theta _Y0.24`$ corresponds to the point where $`T`$ becomes tachyonic and the expansion of the universe starts to slow down, i.e., $`H(t)`$ starts decreasing with time. The spectral index

$$n_s16\epsilon +2\eta ,$$

where the right hand side is to be evaluated at approximately 60 e-folds before the end of inflation, is marginally below 1 and eminently consistent with the maxima, boomerang and dasi observations . Note that, unlike in canonical hybrid inflation models, we have $`\eta <0`$, a consequence of the shape of the potential $`\mathrm{\Phi }(Y)`$. The running of the spectral index

$$\frac{dn_s}{d\mathrm{ln}k}=\frac{2}{3}\left(\left(n_s1\right)^24\eta ^2\right)+2\xi 2\times 10^4,$$

has a sign opposite to that preferred by the wmap data. Note, however, that the extraction is beset with uncertainties, both observational and theoretical, and that our value is very well consistent at the $`2\sigma `$ level.

Yet another relevant quantity is the deceleration parameter $`q`$

$$q=\frac{\dot{H}}{H^2}1,$$
(4.5)
which we have plotted in Fig. 3(b). That $`q`$ is almost identically $`1`$ for $`\theta _Y\stackrel{>}{}\mathrm{\hspace{0.25em}0.24}`$ is but a restatement of the exponential inflationary phase. On the other hand, $`q>0`$ signals the end of the inflationary era and the beginning of the decelerating phase. For the present choice of parameters, this occurs at $`\theta _Y0.2`$, i.e., a little after the tachyon develops. In summary, the slow roll expansion culminates in a tachyon driven fast roll one and very quickly evolves into the decelerating phase.

### 4.2 Dependence on parameters & Density perturbations

Until now, we have chosen to work only with a particular set of model parameters. It is important that we check for the robustness of our findings with variations in these. To start with, let us consider the string coupling constant $`g_s`$ and the radius of the projective space $`\widehat{R}_P`$. As equations (3.2) and (3.6) imply, the Hubble parameter $`H\sqrt{g_s}`$, and hence, all other things remaining the same, a smaller (respectively larger) value for the latter would imply a smaller (larger) value for the number of e-foldings. There is, of course, an opposite effect on account of the change in the size of the nontrivial term in the effective potential $`𝒱_{\text{eff}}(Y)`$—see eqn(3.7)— as this determines the rate at which $`Y`$ rolls down (and hence the length of the inflationary era). On convoluting the two effects, the resultant dependence is rather weak as is reflected in Fig. 4(a), where we display the variation in the number of e-foldings with $`\widehat{R}_P`$ for different values of $`g_s`$. It should also be noted that the slow roll parameter $`\epsilon g_s`$. However, since $`\epsilon `$ is so very small during most of the inflationary phase (see Fig. 3), reasonable changes in $`g_s`$ would not result in any observable effect.

The dependence on $`\widehat{R}_P`$ is more subtle though. Since $`\kappa ^21/\widehat{R}_P^3`$ (see eqn.(3.2)), it would be tempting to conclude that $`H(t)1/\widehat{R}_P^{3/2}`$ for most of the inflationary period and hence $`N_e1/\widehat{R}_P^{3/2}`$ as well. While the first supposition is largely true, the second is not, as is clear from an inspection of Fig. 4(a). In a large measure, this is due to the fact that the the distance to be traversed by the brane increases with $`\widehat{R}_P`$. Furthermore, increasing $`\widehat{R}_P`$ suppresses the slope of the potential $`𝒱_{\text{eff}}(Y)`$ resulting in a slower roll in the initial phase. In effect then, the amount of inflation is nearly independent of $`\widehat{R}_P`$, though the duration of the inflationary phase is not.

Is $`\widehat{R}_P`$ then unmeasurable? Fortunately, observations guide us here. As the fields roll to their minima, adiabatic density perturbations are caused. The amplitude of these perturbations can be estimated to be

$$\begin{array}{ccc}\hfill \delta _H& & \frac{2T_6V_{}\kappa ^3}{5\pi }\frac{𝒱_{\text{eff}}^{3/2}(Y)}{\left|𝒱_{\text{eff}}^{}(Y)\right|}\hfill \\ & =& \frac{2^{25/4}\sqrt{g_s}}{5\pi ^{3/4}\widehat{R}_P^{5/2}}\frac{\left(1+c_{RP}(2\theta _Y\pi )\mathrm{cot}\theta _Y\right)^{3/2}}{\left|2\mathrm{cot}\theta _Y\left(2\theta _Y\pi \right)\mathrm{csc}^2\theta _Y\right|}.\hfill \end{array}$$
(4.6)
It would immediately transpire that our result for $`\delta _H`$ (obtained with the default value for the radius $`\widehat{R}_P`$) is three orders of magnitude larger than the cobe result of $`\delta _H2\times 10^5`$. This, in a sense, was to be expected. With $`\delta _H\sqrt{\kappa ^4V/\epsilon }`$ for a generic theory, even a moderately small value of $`\epsilon `$ would require that the appropriate value of the potential be much smaller than $`1/\kappa ^4`$. With our theory being operative essentially at the Planck scale, this certainly is not true.

On the other hand, the cobe result could immdediately be used to fix $`\widehat{R}_P`$. A better value of $`\delta _H`$ is obtained if $`\widehat{R}_P`$ is scaled up by a factor of $`16`$. This has an immediate consequence in that the string scale comes out to be $`6\times 10^{13}`$ GeV (assuming $`\widehat{R}_T=1`$).

Increasing $`\widehat{R}_P`$ has secondary effects. For one, the excitation of $`T`$ and, hence, the exit from inflation would now occur at even smaller values of $`\theta _Y`$. Since the slow roll parameters are essentially determined by $`\theta _Y`$, one might think that these grow significantly and thereby affect the spectral index inordinately. It can easily be checked though that this is not the case and that the differences (in either the value of $`n_s`$ or its running) would be barely noticeable at the scale of cobe normalization.

Let us now discuss the dependence on the initial separation and the relative velocity of the branes on $`RP^3`$, which have been kept fixed until now777The Ref.  discusses the initial conditions for brane inflation models.. Placing them strictly at antipodal points with zero initial velocity would imply an equilibrium, though unstable, configuration. On the other hand, if the branes were to start far from the antipodal points, they would be feeling a relatively strong attractive force right from the beginning. Compounded with the fact that they would now have to traverse a smaller distance as well, it is easy to see that the number of e-foldings should reduce dramatically with the initial interbrane separation (see Fig. 4(b)). For example, the 122 e-foldings that we had obtained starting from $`\theta _Y^{in}=1.5`$ increases to 220 if we start from $`\theta _Y^{in}=1.56`$ and drops to only 70 for $`\theta _Y^{in}=1.37`$. Of course, if the brane had, in addition, an initial radial velocity towards the antibrane, the reduction in the time of flight (and hence in $`N_e`$) is only helped (Fig. 4(b)). Note, however, that with a nonzero initial velocity, the dependence of $`N_e`$ on $`\theta _Y^{in}`$ is weakened. This, again, is only to be expected.

The only parameter that remains to be discussed is $`\widehat{R}_T`$. As our equations of motion would testify, the dynamics is entirely independent of $`\widehat{R}_T`$. The only place it enters is in the definition of the four dimensional gravitational coupling constant in terms of the (a priori unknown) ten dimensional one.

### 4.3 Effect of initial fluctuations of $`T`$

Let us return to the issue of the fluctuations of the field $`T`$ at early stages of evolution. We may try to mimic random (quantum) fluctuations by dispacing it from its minimum or give it a non-zero velocity to start with. The consequent dynamics is portrayed in Fig. 5. While it may appear that the oscillation frequency is increasing rapidly with time, it is but an artifact of the choice of a logarithmic scale for time. In reality, the frequency decreases with time, as it should for a system losing energy. This is also reflected by the decreasing amplitude of the oscillation.

As the coupling of $`T`$ to $`Y`$ is stronger than that to the graviton, the energy that $`T`$ loses is essentially gained by $`Y`$, in the form of kinetic energy. Consequently, $`Y`$ rolls faster, whereas $`H(t)`$ remains virtually unaltered.

An immediate outcome of this faster rolling of $`Y`$ is the drop in the time allowed for inflation. With $`H(t)`$ remaining the same, this translates to a rapid drop in the number of e-foldings as is evinced by Fig. 6. However, as mentioned earlier, it is inconsistent to consider the fluctuations of the exteremely heavy field $`T`$ within the framework of a low energy effective theory. Moreover, if $`T`$ is excited, there is no reason to exclude excitations of massive stringy modes, which for large separation are lighter than the tachyon. While a proper resolution of this has to emerge from the full string theory, in a purely field theoretic hybrid inflationary model, this effect may reduce the number of e-foldings.

## 5 Discussion

We have studied an hybrid inflationary scenario in which a Dirichlet six- and antisix-brane, partially wrapped on a compact space, annihilate. The geometry we have worked with is Minkowski spacetime times a six dimensional compact space, which is a crude approximation to a Calabi-Yau manifold. We also assume that some mechanism (like flux) stabilizes unwanted closed string moduli and gives minimal supersymmetry. Ours is not a brane world model in the sense that after the process of brane annihilation, we are left with a purely closed string background determined by the Calabi-Yau space (with fluxes). In particular, all the standard model fields arise from the massless excitations of closed strings.

Most of the analysis in the paper is done for the case in which the space transverse to the branes is a projective three space $`RP^3`$. A simpler choice would be the sphere $`S^3`$. As a matter of fact, there is no qualitative difference between the two cases. Indeed most formulas are almost identical except for some numerical factors, although the potentials (2.2) that drive inflation differ in their details. It turns out that, for comparable choice of parameters, one gets much more (almost an order of magnitude increase in) e-foldings than $`RP^3`$. (Fig. 7 shows the time evolution of some of the relevant quantities.) Notice that this gives one considerably more freedom in varying the initial conditions (interbrane separation and relative velocity), still keeping the amount of inflation within acceptable limits.

One would like to know how the matter and radiation fields take over at the end of inflation888The issue of reheating in tachyonic inflation has been discussed in Ref. . However, unlike ours, theirs is a brane world model.. At first sight, it might seem that the runaway potential of the tachyon does not allow for reheating to excite the standard model fields. However, D-branes are excitations of the closed superstrings, hence when they annihilate the energy has to be converted into closed string modes. The details of this process are just beginning to be addressed. However, the basic point is that D-branes are classical sources of closed strings, and D-branes with rolling tachyon are therefore time dependent classical sources. As in any field theory, coupling to time dependent sources leads to particle production. In the case of string theory, there are an infinite number of particles and it turns out that, in a homogeneous process of brane decay, heavy stringy modes of mass of order $`1/g_s`$ at zero spacetime momenta are preferentially excited. This is due to the fact that the tension of the D-brane is $`1/g_s`$. It is also consistent with the fact that these heavy closed string modes have the same thermodynamic properties as the ‘tachyon matter’. However, it is not yet clear how and at what time scale these modes will decay into massless closed string states.

We have only considered a homogeneous decay of the complex tachyon. However, before the field $`T`$ turns tachyonic, its potential flattens out allowing it to oscillate with large amplitudes. Therefore, at different points of space, $`T`$ may roll down along different directions in field space. Topological defects may form in this process. It will be interesting to study this in detail.

It is natural to wonder how the six-antisix brane pair come into being and start in the way they do. Namely wrapped on supersymmetric $`T^3`$-cycles of a compact Calabi-Yau manifold at nearly antipodal points of a base manifold $``$. Let us end by speculating on a seemingly natural way to obtain this within type IIA string theory. Recall that this has space-filling D9-branes which are unstable. More specifically, there is a tachyonic scalar on its worldvolume. It has been shown by Sen that all the branes on type II string theory may be realized by appropriate solitonic configuruation involving the tachyon (and gauge) fields of the unstable D9-brane. In particular, a six-brane is an ’t Hooft-Polyakov monopole, (and an anti-sixbrane is an anti-monopole). Let us start with an unstable D9-brane of type IIA theory in which the geometry is four dimensional Minkowski times a compact Calabi-Yau space (with fluxes). The tachyon condensation process leads to the formation of a D6-antiD6 pair as a monopole-antimonopole on the compact space $``$. This appears to make sense for the following reasons. First, although the unstable D9-brane can decay into any of the lower dimensional branes, the first ones that would be stable are the D6-branes. This is because a Calabi-Yau space does not have a non-trivial five-cycle on which the D8-branes can be wrapped to be stabilized and the D7-branes are anyway unstable in type IIA theory. Secondly, on a compact space $``$, charge conservation would require that one always forms branes and antibranes in pairs. Therefore, as the local (radially symmetric) formation of a brane tries to reduce energy, global issues (namely charge conservation) force us to end up with an unstable configuration again. Moreover, the formation of a monopole (sixbrane) at, say, the north pole of $`=S^3`$ will naturally produce an anti-monopole (anti-sixbrane) at the south pole. Of course, small irregularities would ensure that the branes do not form at exact antipodal points. From the four-dimensional point of view, the process outlined above will also produce some inflation resulting in a couple of e-foldings. This pre-inflation is of fast roll type and might help in setting up appropriate initial conditions.

Acknowledgement: It is a pleasure to thank Nima Arkani-Hamed, Gautam Mandal, Shiraz Minwalla, Lubos Motl, Shinji Mukohyama and Ashoke Sen for valuable comments and discussions. DG and DPJ would like to thank the Harvard University, especially Shiraz Minwalla, for hospitality during the final stages of this work. DC acknowledges the Department of Science and Technology, Government of India for financial assistance under Swarnajayanti Fellowship.


text:
# Chapter 1 Observation of M87 with the Whipple 10m telescope

## Chapter 1 Observation of M87 with the Whipple 10m telescope

### Abstract

The Whipple 10-m telescope was used to observe M87 since 2000. No significant gamma-ray signal was found and upper limits compared to the HEGRA detection suggest the source may be variable. We found weak evidence for a correlation with the X-ray activity in 2000-2001 but this tendency did not persist in 2002-2003.

### 1. Introduction

The giant radio galaxy M87 has been proposed as a gamma-ray emitting candidate through various mechanisms. At a distance of only 16Mpc, the central region is driving a very extended $`10^{44}\mathrm{erg}\mathrm{s}^1`$ jet  probably powered by accretion onto the central super massive $`3\times 10^9\mathrm{M}_{}`$  black hole. The high energy jet has been considered as a possible source of gamma rays. Bai & Lee  predicted a gamma-ray flux at a detectable level. Very recently, Protheroe et al. 2002, gave a range of gamma-ray flux predictions in the context of the Synchrotron Blazar Model. In both cases, M87 is considered as a misaligned BL-Lac object. In the case of M87, the jet is seen at an angle of $`30^\mathrm{o}`$  and the detection of gamma rays from M87 would open up a new class of AGN for TeV studies. M87 is also interesting as a potential source of Ultra High Energy Cosmic Rays. It was suggested that most cosmic rays with energies larger than $`5\times 10^{19}\mathrm{eV}`$ could be coming from M87 after having been deflected by our galactic wind . M87 has also been proposed as a target toward which one could search for gamma-rays from annihilating super-symmetric dark matter.

### 2. Observation with the Whipple 10-m telescope

M87 has been recently observed both by the HEGRA collaboration and by the Whipple 10-m telescope collaboration. Both collaborations originally reported upper limits . The HEGRA collaboration, after applying a more sensitive analysis method, recently reported a $`4`$ standard deviation ($`\sigma `$) detection above $`730\mathrm{GeV}`$ . The HEGRA observations (83.4 hours) were carried out before 2000. The original Whipple 10-m upper limit came from observations in 2000 and 2001. We continued observing M87 in 2002 and 2003. In total we have now 29 hours of data accumulated over the last four years. The standard analysis with a range of energy thresholds was applied to this data set. No significant excess was found and upper limits were derived.

This is compared to the $`4\sigma `$ detection by HEGRA on figure 1. The disagreement is marginal, but it suggests that the gamma-ray activity of M87 may have reduced since the HEGRA observations taken mostly in 1999. We note that the 2000-2001 data shows a $`2.4\sigma `$ excess.

### 3. Correlation between gamma rays and X-rays

For each 28 minute run taken in the direction of M87 from 2000 until 2003 we recorded the one day average rate measured with ASM (http://xte.mit.edu). The data set was subdivided into two sub-sets corresponding to the periods 2000-2001 (34 runs) and 2002-2003 (30 runs). On figure 2, the gamma-ray rate is shown for each run as a function of the X-ray rate for the two subsets. We noticed that some of the points with the largest X-ray rates have abnormally large error bars, making the X-ray detection low in significance. These points are shown in dashed lines on figure 2 and were eliminated from this preliminary analysis as they result from dwell numbers of less than 5 while corresponding to more than 2 $`\mathrm{counts}\mathrm{min}^1`$. It must be stressed that no single run shows a significant gamma-ray excess. Nevertheless it seems that the small excess observed in 2000-2001 results mostly from the runs obtained on days for which the average ASM X-ray rates were significantly the highest. The curve superimposed on figure 2 is an eye-ball fit of a quadratic function to guide the eye. The correlation coefficient  resulting from the 2000-2001 points is $`0.6\pm 0.2`$ while it is only $`0.0\pm 0.3`$ in 2002-2003.

The average X-ray rate in the 2000-2001 data set is $`1.24\mathrm{min}^1`$. We constructed the distribution of the $`\alpha `$ angle for runs taken on days on which the X-ray rate was smaller (16 runs) and respectively larger (15 runs) than $`1.24\mathrm{min}^1`$. When M87 was in a low X-ray state we record a $`0.6\sigma `$ excess while we observe a $`3\sigma `$ excess when the source was in a higher X-ray state. This indication of correlation has been a strong motivation for prolonging our observation program in 2002 but we could not confirm this tendency with the data we recorded in 2002 and 2003.

### 4. Conclusion

The 29 hours of data accumulated in the direction of M87 during the last 4 years do not show any significant gamma-ray excess. The upper limits we derived suggest that the gamma-ray activity may have decreased since it was observed and detected by the HEGRA collaboration in 1998 and 1999. A small excess ($`2.4\sigma `$) is noticeable in the data recorded in 2000 and 2001 with a weak positive correlation with the X-ray activity in M87 as measured by ASM. This could not be confirmed in our 2002-2003 data which does not show any noticeable excess while the activity in M87 core and jet was higher . If the 2000-2001 excess were interpreted as a gamma-ray signal, the absence of excess in 2002-2003 could be seen as resulting from an absorption by the infra-red radiation emitted by the heated low temperature torus as suggested by Donea and Protheroe .

### 5. Acknowledgments

We acknowledge the technical assistance of E. Roache and J. Melnick. This research is supported by grants from the U.S. Department of Energy, by Enterprise Ireland and by PPARC in the UK.

### 6. References

1. Aharonian et al., 2003, subm. to Astron. and Astrophys., astro-ph/0302155

2. Ahn, E., et al., 1999, astro-ph/9911123

3. T. Alexander, 1997, in Astronomical Time Series, Eds. D. Maoz, A. Sternberg, and E.M. Leibowitz, (Dordrecht: Kluwer), 163.

4. Bai, J.M., and Lee, M.G., 2001, ApJ, 549, L173.

5. Baltz, E.A., et al., 2000, Phys. Rev. D61 023514

6. Bicknell,G.V., and Begelman, M.C., 1996, ApJ, 467,597.

7. Donea, A.C., and Protheroe, R.J., 2003, astro-ph/0303522

8. Götting et al., 2001, Proc. of the 27th ICRC, OG 2.3.199, Vol 7, 2669.

9. Harms, R.J., et al., 1994, ApJ, 435, L35.

10. Harris, D.E., 2003, astro-ph/0302290.

11. LeBohec et al., 2001, Proc. of the 27th ICRC, OG 2.3.191, Vol 7, 2643.

12. Owen, F.N., et al., 2000, ApJ, 543,611.

13. Perlman, E., et al., Central Bureau for Astronomical Telegrams, Circ. No. 8075

14. Protheroe, R.J., et al., 2002 subm. to Astropart.Phys., astro-ph/0210249.

15. Donea, A.C., and Protheroe, R.J., 2003, astro-ph/0303522