Accession Number : ADA195684

Title :   Molecular Interactions with Many-Body Methods.

Descriptive Note : Final rept. 1 Nov 84-31 Oct 87,

Corporate Author : FLORIDA UNIV GAINESVILLE

Personal Author(s) : Bartlett, Rodney J

PDF Url : ADA195684

Report Date : 04 Mar 1988

Pagination or Media Count : 5

Abstract : This report summarized publications and invited presentations supported by our AFOSR grant on 'Molecular Interactions with Many-Body Methods'. In this effort new many-body methods have been developed to treat open-shell molecules; to apply to properties like moments, polarizabilities, hyperpolarizabilities, spin-densities and spin-spin coupling constants; infra-red spectra; and a variety of applications to interesting molecules including the unknown metastable N3H3 system. The latter molecule, though isoelectronic with ozone and cyclopropane is not known experimentally. However, we find that it should exist in three stable structures. Furthermore, we have pre-edited its IR spectra to aid in its experimental identification, which should be possible in matrix isolation. Other applications work has focused on the accurate, numerical orbital treatment of anions. (mjm)

Descriptors :   ANIONS, CONSTANTS, COUPLING(INTERACTION), CYCLOPROPANES, IDENTIFICATION, INFRARED RADIATION, ISOLATION, MATRIX THEORY, MOLECULE MOLECULE INTERACTIONS, MOLECULES, MOMENTS, N BODY PROBLEM, NUMERICAL METHODS AND PROCEDURES, ORBITS, OZONE, POLARIZATION, SPECTRA, SPINNING(MOTION), STABILITY, STRUCTURES

Subject Categories : Physical Chemistry

Distribution Statement : APPROVED FOR PUBLIC RELEASE