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The Journal of Chemical Physics

Green’s function Monte Carlo calculation for the ground state of helium trimers

F. Cabral, Malvin H. Kalos

Published Feb 1, 1981• 0 citations
Publisher

Abstract

The ground state energy of weakly bound boson trimers interacting via Lennard-Jones (12,6) pair potentials is calculated using a Monte Carlo Green’s Function Method. Threshold coupling constants for self binding are obtained by extrapolation to zero binding.
DOI
10.1063/1.441256

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Variational calculations of the ground state energy of 4He trimers are reported and are compared with the Hall-Post-Stenschke lower bound on the ground state energy. The variational result for the ground state energy for a range of model pair potentials is in the range −0.05 to −0.2 K; the effect of the triplet nonadditive term is estimated to be less than 1% of the contribution of the pair potentials. A study of the variation of the ground state energy of 3 bosons with pair potential coupling constant is also reported for a Lennard-Jones and a Morse potential model. There is no bound spin 3/2 3He trimer; a lower bound is given for the ground state energy of the spin 1/2 trimer and analogy with the boson results is used to argue that the spin 1/2 trimer is probably not bound. This paper contains computational applications of formal results derived elsewhere.
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The ground-state properties of 3He{}^{3}\mathrm{He}3He and 4He{}^{4}\mathrm{He}4He trimers and tetramers in infinite and restricted two-dimensional and quasi-two-dimensional (2D) space are studied. Using Monte Carlo calculation in two stages successively, simple variational Monte Carlo and diffusion Monte Carlo, we find that all trimers (except one of 3He{}^{3}\mathrm{He}3He with spin 3/2) and tetramers are bound. In infinite 2D space the binding energy of 4He{}^{4}\mathrm{He}4He trimer is $\ensuremath{-}183(1) \mathrm{mK}$ and of tetramer $\ensuremath{-}435(1) \mathrm{mK}.$ In the same environment for 3He,{}^{3}\mathrm{He},3He, using Jastrow-Feenberg-Bruch wave functions trimer (spin 1/2) is bound with $\ensuremath{-}0.013(1) \mathrm{mK}$ and tetramer with $\ensuremath{-}0.021(1) \mathrm{mK}.$ Employing in the same procedure ``dimerlike'' wave functions for 3He{}^{3}\mathrm{He}3He molecules in infinite 2D space it is discovered that trimer prefers the structure of one dimer and one separate particle while a composition of two separate dimers is preferable for tetramer. In this case binding energies are $\ensuremath{-}0.020(1) \mathrm{mK}$ for trimer and $\ensuremath{-}0.040(1) \mathrm{mK}$ for tetramer. The binding energies of mixed molecules in infinite 2D space are $\ensuremath{-}74.3(4)$ mK ${(}^{3}\mathrm{He}{\ensuremath{-}}^{4}{\mathrm{He}}_{2});$ $\ensuremath{-}14(1)$ mK ${(}^{3}{\mathrm{He}}_{2}{\ensuremath{-}}^{4}\mathrm{He});$ $\ensuremath{-}254(4)$ mK ${(}^{3}\mathrm{He}{\ensuremath{-}}^{4}{\mathrm{He}}_{3});$ $\ensuremath{-}118(2)$ mK ${(}^{3}{\mathrm{He}}_{2}{\ensuremath{-}}^{4}{\mathrm{He}}_{2});$ $\ensuremath{-}11(1)$ mK ${(}^{3}{\mathrm{He}}_{3}{\ensuremath{-}}^{4}\mathrm{He}).$ In holding potentials with well-adjusted parameters there is a drastic increase of binding for trimer and tetramer in both sorts of helium atoms.
The interaction potential of three helium atoms in symmetric linear configurations is calculated under the Born–Oppenheimer approximation using an ‘‘exact’’ Green’s function quantum Monte Carlo method. The results are compared with those of ‘‘exact’’ quantum Monte Carlo calculations for the helium dimer and the Axilrod–Teller triple-dipole energy expression. For nearest neighbor separations of 5.6 bohrs, the equilibrium distance for a helium dimer, the corresponding trimer energy is −21.5±1.9 K, compared to −22.3±0.2 K, calculated for pairwise additive behavior. For all internuclear separations in the neighborhood of the van der Waals well (∼5.6 bohrs), the nonadditive contribution is found to be very small.