# Scattering and Resonances in the 4He Three-Atomic System*footnote **footnote *Contribution to Proceedings of the First International Conference on Modern Trends in Computational Physics, June 15 – 20, 1998, Dubna (Russia). LANL E-print physics/9810005.

## I Introduction

The system of three <sup>4</sup>He atoms is of considerable interest for various fields of physical chemistry and molecular physics. The present paper is a sequel of studies of the <sup>4</sup>He<sub>3</sub> system undertaken in , where the repulsive component of the He–He interaction at short distances between atoms is approximated by a hard core. This allows one to investigate the <sup>4</sup>He<sub>3</sub> system within a mathematically rigorous method of solving a three-body problem in the Boundary-Condition Model developed in . In , such an approach has been successfully applied for calculating not only scattering but also the ground- and excited-state energies of the helium trimer. Investigation made in  has shown that the method proposed in  is well suited for performing three–body molecular computations in the case where repulsive components of interatomic interactions are of a hard core nature.

There is a series of works  showing that the excited state of the <sup>4</sup>He trimer is initiated indeed by the Efimov effect . In these works the various versions of the Aziz <sup>4</sup>He–<sup>4</sup>He potential were employed However, the basic result of Refs.  on the excited state of the helium trimer is the same: this state disappears when the interatomic potential is multiplied by the “amplification factor” $`\lambda `$ of order 1.2. More precisely, if this potential is multiplied by the increasing factor $`\lambda >1`$ then the following effect is observed. First, the difference $`ϵ_d(\lambda )E_t^{(1)}(\lambda )`$ between the dimer energy $`ϵ_d(\lambda )`$ and the energy of the trimer excited state $`E_t^{(1)}(\lambda )`$ increases. Then the behavior of this difference radically changes and with further increase of $`\lambda `$ it monotonously decreases. At $`\lambda 1.2`$ the level $`E_t^{(1)}`$ disappears. It is just such a nonstandard behavior of the energy $`E_t^{(1)}(\lambda )`$ as the coupling between helium atoms becomes more and more strengthening, points to the Efimov nature of the trimer excited state. And vice versa, when $`\lambda `$ slightly decreases (no more than 2 %), the second excited state $`E_t^{(2)}`$ appears in the trimer .

Here we present the results of our numerical study of a mechanism of disappearance and formation of the Efimov levels of the helium <sup>4</sup>He<sub>3</sub> trimer using the method of search for resonances in a three–body system on the basis of the Faddeev differential equations. The idea of the method formulated and proved in  consists in calculating the analytic continuation of the component $`\mathrm{S}_0(z)`$ of the scattering matrix corresponding to the ($`2+12+1`$) process in the physical sheet. For the potentials we use, the three–body resonances (including virtual levels) lying in the unphysical sheet of energy $`z`$ plane adjoining the physical sheet along the interval $`(ϵ_d,0)`$ are the roots of the function $`\mathrm{S}_0(z)`$ in the physical sheet. We have earlier employed this method for computing resonances as roots of $`\mathrm{S}_0(z)`$ in the three–nucleon problem .

## II Method

In this work we consider the three-atomic <sup>4</sup>He system with the total angular momentum $`L=0`$. The angular partial analysis reduces the initial Faddeev equation for three identical bosons to a system of coupled two-dimensional integro-differential equations (see Ref.  and references therein)

$`\left[{\displaystyle \frac{^2}{x^2}}{\displaystyle \frac{^2}{y^2}}+l(l+1)\left({\displaystyle \frac{1}{x^2}}+{\displaystyle \frac{1}{y^2}}\right)E\right]F_l(x,y)`$ (4)   
$`=\{\begin{array}{cc}V(x)\mathrm{\Psi }_l(x,y),& x>c\hfill \\ 0,& x<c.\hfill \end{array}`$   
Here, $`x,y`$ stand for the standard Jacobi variables and $`c`$, for the core range. At $`L=0`$ the partial angular momentum $`l`$ corresponds both to the dimer subsystem and a complementary atom. The energy $`z`$ can get both real and complex values. The He–He potential $`V(x)`$ acting outside the core domain is assumed to be central. The partial wave function $`\mathrm{\Psi }_l(x,y)`$ is related to the Faddeev components $`F_l(x,y)`$ by $`\mathrm{\Psi }_l(x,y)=F_l(x,y)+_l^{}_1^{+1}𝑑\eta h_{ll^{}}(x,y,\eta )F_l^{}(x^{},y^{})`$ where $`x^{}=(\frac{1}{4}x^2+\frac{3}{4}y^2\frac{\sqrt{3}}{2}xy\eta )^{1/2},y^{}=(\frac{3}{4}x^2+\frac{1}{4}y^2+\frac{\sqrt{3}}{2}xy\eta )^{1/2}`$ and $`1\eta 1`$. The explicit form of the function $`h_{ll^{}}`$ can be found in Refs. . The functions $`F_l(x,y)`$ satisfy the boundary conditions

$$F_l(x,y)|_{x=0}=F_l(x,y)|_{y=0}=0\mathrm{and}\mathrm{\Psi }_l(c,y)=0.$$
(5)   
Here we only deal with a finite number of equations (4), assuming that $`ll_{\mathrm{max}}`$ where $`l_{\mathrm{max}}`$ is a certain fixed even number. The condition $`0ll_{\mathrm{max}}`$ is equivalent to the supposition that the potential $`V(x)`$ only acts in the two-body states with $`l=0,2,\mathrm{},l_{\mathrm{max}}`$. We assume that the potential $`V(x)`$ is finite, i. e., $`V(x)=0`$ for $`x>r_0`$, $`r_0>0`$. The asymptotic conditions as $`\rho \mathrm{}`$ and/or $`y\mathrm{}`$ for the partial Faddeev components of the $`(2+12+1;\mathrm{\hspace{0.17em}1}+1+1)`$ scattering wave functions for $`z=E+\mathrm{i0}`$, $`E>0`$, read (see, e. g., Ref. )

$`F_l(x,y;z)`$ $`=`$ $`\delta _{l0}\psi _d(x)\left\{\mathrm{sin}(\sqrt{zϵ_d}y)+\mathrm{exp}(\mathrm{i}\sqrt{zϵ_d}y)\left[\mathrm{a}_0(z)+o\left(1\right)\right]\right\}`$ (7)   
$`+{\displaystyle \frac{\mathrm{exp}(\mathrm{i}\sqrt{z}\rho )}{\sqrt{\rho }}}\left[A_l(z,\theta )+o\left(1\right)\right].`$   
We assume that the <sup>4</sup>He dimer has an only bound state with an energy $`ϵ_d`$, $`ϵ_d<0`$, and wave function $`\psi _d(x)`$, $`\psi _d(x)=0`$ for $`0xc`$. The notations $`\rho `$, $`\rho =\sqrt{x^2+y^2}`$ , and $`\theta `$, $`\theta =arctan(y/x)`$, are used for the hyperradius and hyperangle. The coefficient $`\mathrm{a}_0(z)`$, $`z=E+\mathrm{i0}`$, for $`E>ϵ_d`$ is the elastic scattering amplitude. The functions $`A_l(E+\mathrm{i0},\theta )`$ provide us, at $`E>0`$, the corresponding partial Faddeev breakup amplitudes. For real $`z=E+\mathrm{i0}`$, $`E>ϵ_d`$, the $`(2+12+1)`$ component of the $`s`$-wave partial scattering matrix for a system of three helium atoms is given by the expression

$$\mathrm{S}_0(z)=1+2\mathrm{i}\mathrm{a}_0(z).$$

Our goal is to study the analytic continuation of the function $`\mathrm{S}_0(z)`$ into the physical sheet. As it follows from the results of Refs. , the $`\mathrm{S}_0(z)`$ is just that truncation of the total scattering matrix whose roots in the physical sheet correspond to location of resonances in the unphysical sheet adjoining the physical one along the spectral interval $`(ϵ_d,0)`$.

## III Results of computations

In the present work we make use of the Faddeev equations (4) considered together with the boundary conditions (5), (7) to calculate the values of the <sup>4</sup>He<sub>3</sub> scattering matrix $`\mathrm{S}_0(z)`$ in the physical sheet. We search for the resonances including the virtual levels as roots of $`\mathrm{S}_0(z)`$ and for the bound-state energies as positions of poles of $`\mathrm{S}_0(z)`$. All the results presented below are obtained for the case $`l_{\mathrm{max}}=0`$.

In all our calculations, $`\mathrm{}^2/m=12.12`$ K Å<sup>2</sup>. As the interatomic He – He - interaction we employed the widely used semiempirical potential HFD-B . The value of the core range $`c`$ is chosen to be equal $`1.3`$ Å providing at least six reliable figures of the dimer binding energy $`ϵ_d`$ and three figures of the trimer ground state energy $`E_t^{(0)}`$. A detailed description of the numerical method we use is presented in Ref. . In contrast to , in the present work we solve the block-three-diagonal algebraic system on the basis of the matrix sweep method. This allows us to dispense with writing the system matrix on the hard drive and to carry out all the operations related to its inversion immediately in RAM. Besides, the matrix sweep method reduces almost by one order the computer time required for computations on the grids of the same dimensions as in .

We searched for the resonances (roots of the function $`\mathrm{S}_0(z)`$ on the physical sheet) and bound-state energies (roots of the function $`\mathrm{S}_0^1(z)`$ for real $`z<ϵ_d`$) of the helium trimer by using the complex version of the secant method. We found positions of the four ”resonances”, the roots of $`\mathrm{S}_0(z)`$, in case of the grid parameters $`N_\theta =N_\rho =600`$ and $`\rho _{\mathrm{max}}=600`$ Å. Complex roots of the function $`\mathrm{S}_0(z)`$ are located at points $`(2.34+\mathrm{i}\mathrm{\hspace{0.17em}0.96})`$ mK, $`(0.59+\mathrm{i}\mathrm{\hspace{0.17em}2.67})`$ mK, $`(2.51+\mathrm{i}\mathrm{\hspace{0.17em}4.34})`$ mK and $`(6.92+\mathrm{i}\mathrm{\hspace{0.17em}6.10})`$ mK. These ”resonances” are situated beyond the domain of scattering matrix holomorphy $`\mathrm{\Pi }^{(S)}`$ where the applicability of our method is proved . So we do not consider the roots of function $`\mathrm{S}_0(z)`$ as genuine resonances for the <sup>4</sup>He<sub>3</sub> system. However it is remarkable that the “true” (i. e., getting inside $`\mathrm{\Pi }^{(S)}`$) virtual levels and then the energies of the excited (Efimov) states appear just due to these (quasi)resonances when the potential $`V(x)`$ is weakened.

Following , instead of the initial potential $`V(x)=V_{\mathrm{HFD}\mathrm{B}}(x)`$, we consider the potentials $`V(x)=\lambda V_{\mathrm{HFD}\mathrm{B}}(x).`$ To establish the mechanism of formation of new excited states in the <sup>4</sup>He trimer, we have first calculated the scattering matrix $`\mathrm{S}_0(z)`$ for $`\lambda <1`$. We have found that for a value of $`\lambda `$ slightly smaller than $`0.9885`$, the (quasi)resonance closest to the real axis gets on it and transforms into a virtual level of the second order. This virtual level is preceded by the (quasi)resonances $`z=(1.04+\mathrm{i}\mathrm{\hspace{0.17em}0.11})`$ mK $`(z/|ϵ_d|=1.58+\mathrm{i}\mathrm{\hspace{0.17em}0.168})`$ for $`\lambda =0.989`$ and $`z=(0.99+\mathrm{i}\mathrm{\hspace{0.17em}0.04})`$ mK $`(z/|ϵ_d|=1.59+\mathrm{i}\mathrm{\hspace{0.17em}0.064})`$ for $`\lambda =0.9885`$. The originating virtual level is of the second order since simultaneously with the root of the function $`\mathrm{S}_0(z)`$, also the conjugate root of this function gets on the real axis. With a subsequent decrease of $`\lambda `$ the virtual level of the second order splits into a pair of the virtual levels of the first order which move in opposite directions. One of the virtual level moves towards the threshold $`ϵ_d`$ and “collides” with it at $`\lambda <0.98`$. For $`\lambda =0.975`$ the function $`\mathrm{S}_0(z)`$ instead of the root acquires a new pole corresponding to the second excited state of the trimer with the energy $`E_t^{(2)}`$.

To determine the mechanism of disappearance of the excited state of the helium trimer we have calculated the scattering matrix $`\mathrm{S}_0(z)`$ when the two-body interactions become stronger owing to the increasing coupling constant $`\lambda >1`$. We found that this disappearance proceeds just according to the scheme of the formation of new excited states; only the order of occurring events is inverse. In the interval between $`\lambda =1.17`$ and $`\lambda =1.18`$ there occurs a “jump” of the level $`E_t^{(1)}`$ on the unphysical sheet and it transforms from the pole of the function $`\mathrm{S}_0(z)`$ into its root corresponding to the trimer virtual level.

## Acknowledgements

The authors are grateful to Prof. V. B. Belyaev and Prof. H. Toki for help and assistance in calculations at the supercomputer of the Research Center for Nuclear Physics of the Osaka University, Japan. One of the authors (A. K. M.) is much indebted to Prof. W. Sandhas for his hospitality at the Universität Bonn. The support of this work by the Deutsche Forschungsgemeinschaft and Russian Foundation for Basic Research is gratefully acknowledged.