Many-Body Quantum Mechanical Studies of Molecular Clusters

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.

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Document Details

Document Type
Technical Report
Publication Date
Jun 01, 1992
Accession Number
ADA266624

Entities

People

  • Rodney J. Bartlett

Organizations

  • University of Florida

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Chemical Compounds
  • Chemistry
  • Computational Chemistry
  • Dipole Moments
  • Electronic Structure Theory
  • Ground State
  • Hilbert Space
  • Ionization
  • Ionization Potentials
  • Molecular Orbital Theory
  • Molecular Physics
  • Perturbation Theory
  • Potential Energy
  • Quantum Chemistry
  • Spectra
  • Spin-Orbit Interaction
  • Vibrational Spectra

Fields of Study

  • Chemistry
  • Physics

Readers

  • Quantum Chemistry
  • Technical Research and Report Writing.

Technology Areas

  • Quantum Computing