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

The subject of this article is the self-consistent-field (SCF) treatme nt of low-lying molecular vibrations in molecules subject to solvent e ffects and light atom migration. The analyses use a Cartesian Gaussian basis and Gaussian functional expansions of potential energy operator s. The objective of the work was to establish approximate and practica l methods of analysis of vibrational degrees of freedom in molecules t hat build on and compare well with the highly accurate treatments of v ibrations in small molecular systems of the past decade. An applicatio n to a system in which hydrogen bonding contributes the major anharmon ic effect illustrates the method. (C) 1995 John Wiley & Sons, Inc.