3-BODY ANALYTICAL POTENTIAL FOR INTERACTING HELIUM-ATOMS

Citation
Ca. Parish et Ce. Dykstra, 3-BODY ANALYTICAL POTENTIAL FOR INTERACTING HELIUM-ATOMS, The Journal of chemical physics, 101(9), 1994, pp. 7618-7624
Citations number
48
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
ISSN journal
00219606
Volume
101
Issue
9
Year of publication
1994
Pages
7618 - 7624
Database
ISI
SICI code
0021-9606(1994)101:9<7618:3APFIH>2.0.ZU;2-L
Abstract
Large basis set ab initio calculations have been carried out for a den se grid of points on the He-3 potential energy surface. Three-body con tributions were extracted at every point, and a number of concise func tional representations for the three-body potential surface were then examined. Three-body multipolar dispersion terms and other radial and angular terms were used in the representations, and an assessment of r elative importance of the different terms is presented. Combined with a two-body He-He potential, the results of this work should offer a hi gh quality interaction potential for simulations of aggregated helium.