Representation of ab initio energy surfaces by analytic functions

Authors

• R.L. Vance, University of Nebraska - Lincoln
• Gordon A. Gallup, UNLFollow

Document Type

Article

Date of this Version

July 1978

Comments

Published by American Institute of Physics. J. Chem. Physics 69, 736 (1978). ©1978 American Institute of Physics. Permission to use. http://jcp.aip.org/.

Abstract

A method for the analytical representation of ab initio energy surface results is described. For a three-atom surface, the potential function is written as a sum of atomic, two-body, and three-body terms. This allows an easy fitting of the whole surface, including the dissociated and united atom limits. The theory is applied to an H₃ surface of limited accuracy calculated for these purposes. Comparisons are made, where possible, with more accurate calculations. Extensions to surfaces involving four or more atoms are also discussed.