A theoretical study of the structure, bonding, and vibrational frequency shifts of the H2ndash;HF complex

摘要

The complex formed from hydrogen fluoride and the hydrogen molecule has been investigated theoretically in two ways. Large basis, wellhyphen;correlatedabinitioelectronic structure calculations have been used to map out regions of the potential energy surface and an electrical interaction model has been used to find the classical intermolecular interaction effects. From theabinitiopotential surface, the fundamental vibrational transition frequencies of hydrogen and hydrogen fluoride are predicted to be red shifted by 20 and 15 cmminus;1, respectively. The Liu and Dykstra theory of vibrational frequency shifts that uses the intermolecular electrical interaction yields shifts of 31 and 19 cmminus;1, respectively. The equilibrium structure of the molecule isTshaped, a feature that is determined by electrical interaction, and the well depth is around 300 cmminus;1. A significant fraction of the wellhyphen;depth results from electron correlation effects.