Atmospheric Triatomic Molecular Studies.

Abstract

A systematic study at the SCF and MCSCFCI level has been made of several of the fifteen triatomic atmospheric molecules which have formed the focus on this and previous work. In addition a powerful new Multiconfiguration Self Consistent Field (MCSCF) method has been developed and partially implemented. Also, in order to achieve accurate electron affinities and ionization potentials, a new scheme for configuration selection has been developed called the differential correlation energy method. This method has been tested on the processes CN yields CN(-) and CO2(-) yields CO2.

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Document Details

Document Type
Technical Report
Publication Date
Nov 17, 1980
Accession Number
ADA094434

Entities

People

  • A. C. Wahl
  • J. H. Detrich

Tags

Communities of Interest

  • Energy and Power Technologies
  • Materials and Manufacturing Processes

DTIC Thesaurus Topics

  • Air Force
  • Chemical Reactions
  • Chemistry
  • Computational Chemistry
  • Computational Science
  • Electronic States
  • Electronic Structure Theory
  • First Principles Calculations
  • Ground State
  • Ionization Potentials
  • Nitrogen Oxides
  • Perturbation Theory
  • Plastic Explosives
  • Potential Energy
  • Quantum Chemistry
  • Spectra
  • Spectroscopy

Fields of Study

  • Chemistry

Readers

  • Quantum Chemistry
  • Systems Analysis and Design

Technology Areas

  • Microelectronics