A variation-perturbation method for atomic and molecular interactions. II. The interaction potential and van der Waals molecule for Ne–HF

Authors

Gordon A. Gallup, University of Nebraska-LincolnFollow
J. Gerratt, University of Bristol

Date of this Version

9-1-1985

Comments

Published by American Institute of Physics. J. Chemical Physics 83, 2323 (1985). ©1985 American Institute of Physics. Permission to use. http://jcp.aip.org/.

Abstract

A recently developed variation-perturbation theory for calculating intermolecular forces has been applied to the Ne–HF system for fixed H–F distances. The maximum well depth is 0.49 kJ/mol (41 cm^-1) for a linear configuration with the H between the Ne and F and the Ne–H distance approximately 5.5 bohr. A secondary minimum of depth 0.24 kJ/mol (20 cm^-1) was found for the other linear configuration at a Ne–F distance of about 7.0 bohr. A saddle point, about 0.20 kJ/mol (17 cm^-1) deep, for the T-shaped configuration is present also at about 7.0 bohr. The potential has been used to calculate some of the bound state internal energies of the Ne–HF van der Waals molecule. The dissociation energy is 15 cm^-1 from the lowest state. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.