Accession Number : ADA266624
Title : Many-Body Quantum Mechanical Studies of Molecular Clusters
Descriptive Note : Final rept.
Corporate Author : FLORIDA UNIV GAINESVILLE QUANTUM THEORY PROJECT
Personal Author(s) : Bartlett, Rodney J
Report Date : 01 Jun 1992
Pagination or Media Count : 21
Abstract : The following final report summarizes four years of research for ONR on the topic of 'Many-Body Quantum Mechanical Studies of Molecular Clusters.' There are two primary aspects of this effort, a methodological part focusing on new first principle (i.e. ab initio) multi-reference coupled-cluster methods for obtaining improved solutions to the Schroedinger equation for the structure and spectra of molecular clusters; and applications of these new, coupled-cluster (CC) and many-body perturbation theory (MBPT) methods to several fascinating problems with emphasis on the structure and spectra of carbon clusters and borane (BH3) containing clusters. The substantial accomplishments of this effort are summarized.
Descriptors : *BORANES , THEORY , STRUCTURES , CARBON , SPECTRA , PERTURBATION THEORY , FOCUSING , PERTURBATIONS , EQUATIONS , MOLECULAR PROPERTIES , SCHRODINGER EQUATION , N BODY PROBLEM
Subject Categories : Physical Chemistry
Atomic and Molecular Physics and Spectroscopy
Quantum Theory and Relativity
Distribution Statement : APPROVED FOR PUBLIC RELEASE