SELF-CONSISTENT METHODS FOR THE TREATMENT OF LOW-LYING MOLECULAR VIBRATIONS

摘要

The subject of this article is the self-consistent-field (SCF) treatment of low-lying molecular vibrations in molecules subject to solvent effects and light atom migration. The analyses use a Cartesian Gaussian basis and Gaussian functional expansions of potential energy operators. The objective of the work was to establish approximate and practical methods of analysis of vibrational degrees of freedom in molecules that build on and compare well with the highly accurate treatments of vibrations in small molecular systems of the past decade. An application to a system in which hydrogen bonding contributes the major anharmonic effect illustrates the method. (C) 1995 John Wiley & Sons, Inc. [References: 43]