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The Journal of Chemical Physics

The weakly bound states and resonances of the BeHe2 triatomic system

Hui-Li Han, Yong Li, Ting-Yun Shi

Published May 18, 2011• 7 citations
Publisher

Abstract

In the present study, we carry out a full search of the bound states and resonances of the He(2)Be triatomic system, with its isotopic variants (3)He(2)(9)Be, (3)He(4)He(9)Be, and (4)He(2)(9)Be using the hyperspherical method. Three-body long-range effects are also included in the computation by adding to the additive potential the Axilrod-Teller triple-dipole term. In addition, the possibility of the occurrence of Efimov-type states in these systems is discussed. We have found a bound state for each of the (3)He(2)(9)Be and (3)He(4)He(9)Be trimers, while one weakly bound excited state is also found to exist for the (4)He(2)(9)Be system.

DOI
10.1063/1.3587243

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In the present study, we carry out a full search of the bound states and resonances of the He(2)Be triatomic system, with its isotopic variants (3)He(2)(9)Be, (3)He(4)He(9)Be, and (4)He(2)(9)Be using the hyperspherical method. Three-body long-range effects are also included in the computation by adding to the additive potential the Axilrod-Teller triple-dipole term. In addition, the possibility of the occurrence of Efimov-type states in these systems is discussed. We have found a bound state for each of the (3)He(2)(9)Be and (3)He(4)He(9)Be trimers, while one weakly bound excited state is also found to exist for the (4)He(2)(9)Be system.
We search for the existence of weakly bound He-He-Be molecules. The He-He-Be molecule is treated as a three-body system. By using hyperspherical coordinates, the Schr\"odinger equation for the triatomic system is solved in the adiabatic approximation. A bound state is found for each of the $^{3}\mathrm{He}\text{\ensuremath{-}}^{3}\mathrm{He}\text{\ensuremath{-}}^{9}\mathrm{Be}$, $^{3}\mathrm{He}\text{\ensuremath{-}}^{4}\mathrm{He}\text{\ensuremath{-}}^{9}\mathrm{Be}$, and $^{4}\mathrm{He}\text{\ensuremath{-}}^{4}\mathrm{He}\text{\ensuremath{-}}^{9}\mathrm{Be}$ trimers.
The possible presence of Efimov-type states in isotopic variants of triatomic molecules composed of one Li and two boson He atoms is investigated. Firstly, through the study of two-body interactions in the frame of the effective range theory, it is shown that, at least with the present choice of dimer potentials, the system containing 7 Li unlikely presents any Efimov state, while the 6 Li isotopic variant would be a better candidate in this regard. Then, triatomic bound states are searched through variational calculations in terms of pair inter-atomic distances and distributed Gaussian functions (DGF). The calculations were performed at several values of a parameter λ controlling the strength of the potential. Each system presents two bound levels at the “physical” situation λ = 1. By increasing lambda, the excited levels become “ghost” states as their energies are above the helium dimer energy and present, therefore, an Efimov character. Hence, we conclude that three-body (3B) predictions coming only from two-body (2B) calculations do not have, at least for the systems studied here, any great relevance. Such predictions are not in fact fulfilled for LiHe 2 , as shown by the greatly reduced relevance of isotopic effects in our actual 3B calculations.
We search for the existence of weakly bound He-He-Rb molecules. The He-He-Rb molecule is treated as a three-body system. By using hyperspherical coordinates, the Schr\"odinger equation for the triatomic system is solved in the adiabatic approximation. A bound state is found for each of the 3He^{3}\mathrm{He}3He-3He^{3}\mathrm{He}3He-85Rb^{85}\mathrm{Rb}85Rb, 3He^{3}\mathrm{He}3He-4He^{4}\mathrm{He}4He-85Rb^{85}\mathrm{Rb}85Rb, and 4He^{4}\mathrm{He}4He-4He^{4}\mathrm{He}4He-85Rb^{85}\mathrm{Rb}85Rb trimers, respectively. The bound state for the 3He^{3}\mathrm{He}3He-3He^{3}\mathrm{He}3He-85Rb^{85}\mathrm{Rb}85Rb molecule is a Borromean state found in a realistic molecular systems because there are no bound states in both the 3He^{3}\mathrm{He}3He-3He^{3}\mathrm{He}3He and 3He^{3}\mathrm{He}3He-85Rb^{85}\mathrm{Rb}85Rb dimers.
The weakly bound diatomic systems He24 and HeH−4 have been found able to support only one bound state for J=0, although the latter also supports an additional bound state for J=1. In the present paper we, therefore, study the structure of the bound states which might exist for the weakly bound triatomic He24H−, in its J=0 state, by describing the full potential as a simple addition of two-body (2B) interactions. We carry out bound state calculations using both Jacobi coordinates within a discrete variable representation (DVR) and pair coordinates with a distributed Gaussian function (DGF) expansion. The system is shown to possess two bound states with respect to its lower dissociation threshold and two further “ghost” states before the complete break-up threshold. The spatial structures of such states and of the floppy complex are analyzed in detail, as is the possibility of detecting Efimov-type states in such a weakly bound aggregate. Finally, the inclusion of three-body (3B) forces in the description of the full interaction and its effect on the number of possible bound states is also discussed.
We study the existence of stable bound states of triatomic molecules containing two helium atoms and one alkali atom X (X = Li, Na) and examine the dependence of their binding energies on the mass of the constituent atoms. The three-body systems are solved within the adiabatic approximation in hyperspherical coordinates using the He - He and He - X pair van der Waals interactions that are available in the literature. The binding energies of these systems are shown to be of less than 1 K for some isotope combinations. For the lighter isotopes it is shown that no bound states exist. We found no evidence of the existence of halo states or Efimov states for these systems.