The Coupled Cluster Method and the Properties of Energetic Materials

Abstract

This research had two goals, the development of coupled cluster theory and the application of molecular electronic structure theory to the alkali dioxide molecules LiO2, NaO2, and KO2. The research on coupled cluster theory was successful. It was possible to take the single and double excitation coupled cluster method (CCSD) from an exotic, fringe technique to the very center of applied quantum chemistry. Critical to this remarkable transformation was the formulation of an analytic gradient method for the CCSD method. A sustained effort on the LiO2 and NaO2 molecules was begun, however, unusual difficulties (specifically symmetry-breaking) were discovered for LiO2. However, all these problems were eventually solved, resulting in a massive and truly definitive paper, to be submitted for publication very shortly. Work using the same methods is well underway for NaO2. Coupled Cluster method, Energetic materials, Alkali dioxide molecules, Analytic gradient method, Lithium dioxide, Sodium dioxide, Potassium dioxide.

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Document Details

Document Type
Technical Report
Publication Date
Sep 01, 1988
Accession Number
ADA201168

Entities

People

  • Henry F. Schaefer

Organizations

  • University of California, Berkeley

Tags

Communities of Interest

  • Advanced Electronics
  • Human Systems

DTIC Thesaurus Topics

  • Chemistry
  • Classification
  • Diatomic Molecules
  • Dipole Moments
  • Electronic Structure Theory
  • Elements
  • Energetic Materials
  • Excitation
  • Materials
  • Military Research
  • Molecules
  • Muzzle Flash
  • Potential Energy
  • Quantum Chemistry
  • Scientists
  • Security

Readers

  • Combustion science or combustion engineering.
  • Quantum Chemistry
  • Theoretical Analysis.

Technology Areas

  • Microelectronics
  • Microelectronics - Graphene
  • Quantum Computing