Molecular Interactions with Many-Body Methods.
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)
Document Details
- Document Type
- Technical Report
- Publication Date
- Mar 04, 1988
- Accession Number
- ADA195684
Entities
People
- Rodney J. Bartlett
Organizations
- University of Florida