TITLE

Three-body analytical potential for interacting helium atoms

AUTHOR(S)
Parish, Carol A.; Dykstra, Clifford E.
PUB. DATE
November 1994
SOURCE
Journal of Chemical Physics;11/1/1994, Vol. 101 Issue 9, p7618
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Large basis set ab initio calculations have been carried out for a dense grid of points on the He3 potential energy surface. Three-body contributions were extracted at every point, and a number of concise functional 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 relative importance of the different terms is presented. Combined with a two-body He–He potential, the results of this work should offer a high quality interaction potential for simulations of aggregated helium.
ACCESSION #
7619843

 

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