Calculation of Potential Energy Surfaces for HCO and HNO Using Many-Body Methods.

Abstract

Many-body perturbation theory calculations of the potential energy surfaces pertinent to the hydrogen dissociation reaction of the ground state of the formyl radical and the three lowest electronic states of hydrogen nitroxide are summarized. The calculations established that MBPT provides a reasonable description of the reaction pathway for those molecules not requiring a multiconfiguration zeroth order wavefunction. The data obtained for the three states of NHO provide basis for a statistical estimate of relative recombination rates in production of these states, leading to a plausible identification of the source of the chemiluminescence that characterizes this chemical species. Keywords: Hydrogen Nitroxide; Unimolecular Reaction.

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Document Details

Document Type
Technical Report
Publication Date
Jun 01, 1986
Accession Number
ADA169611

Entities

People

  • Gary D. Bent
  • George F. Adams

Organizations

  • Ballistic Research Laboratory

Tags

Communities of Interest

  • Energy and Power Technologies
  • Weapons Technologies

DTIC Thesaurus Topics

  • Chemical Engineering
  • Chemical Reaction Properties
  • Chemical Reactions
  • Chemical Synthesis
  • Chemistry
  • Dissociation
  • Electronic Structure Theory
  • Engineering
  • First Principles Calculations
  • Ground State
  • Jet Propulsion
  • Mechanical Engineering
  • Military Research
  • Molecular Orbital Theory
  • Nitrogen Oxides
  • Oxidation
  • Perturbation Theory

Fields of Study

  • Physics

Readers

  • Combustion science or combustion engineering.
  • Quantum Chemistry
  • Quantum spin resonance or Electron Paramagnetic Resonance spectroscopy.

Technology Areas

  • Microelectronics