Quantum Monte Carlo calculations of three-body corrections in the interaction of three helium atoms

Journal Article · Fri Jun 01 00:00:00 EDT 1990 · Journal of Chemical Physics; (USA)

DOI:https://doi.org/10.1063/1.458234· OSTI ID:6864695

Mohan, V; Anderson, J B ^[1]

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1. Department of Chemistry, The Pennsylvania State University, University Park, PA (USA)

We have used the quantum Monte Carlo (random walk) method to calculate accurate {ital total} electronic energies for the helium trimer in several nuclear configurations to obtain potential energies of interaction and determine three-body corrections to pairwise-additive potential energy expressions. For equilateral triangle configurations with side length 2.5 to 6.5 a.u. the three-body correction ranges from {minus}5930 K at 2.5 a.u. to approximately 0 K at 6.5 a.u. Comparisons of results from simple analytic variational calculations of the same correction show the simple calculations to be remarkably accurate. The Axilrod--Teller--Muto predictions fail for side lengths less than 5.6 a.u.

• OSTI ID: 6864695
• Journal Information: Journal of Chemical Physics; (USA), Vol. 92:11; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
HELIUM
ELECTRONIC STRUCTURE
CORRECTIONS
INTERATOMIC FORCES
MOLECULES
MONTE CARLO METHOD
POTENTIAL ENERGY
QUANTUM MECHANICS
VAN DER WAALS FORCES
ELEMENTS
ENERGY
FLUIDS
GASES
MECHANICS
NONMETALS
RARE GASES
640302* - Atomic
Molecular & Chemical Physics- Atomic & Molecular Properties & Theory