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


Full Text : https://apps.dtic.mil/dtic/tr/fulltext/u2/a266624.pdf


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