Calculation of Dissociation Energies Using Many-Body Perturbation Theory

Abstract

Dissociation energies for the step-wise removal of hydrogen from menthol, CH3OH yields CH3O yields CH2O yields CHO yields CO, are obtained by many-body perturbation theory. The heat of formation of CH3O is predicted as 2 + or - 3 kcal mole (expn -1). Computed geometries are in excellent agreement with experiment, where available, and provide a prediction for CH3O.

Open PDF

Document Details

Document Type
Technical Report
Publication Date
Aug 01, 1981
Accession Number
ADA105925

Entities

People

  • Gary D. Bent
  • George D. Purvis
  • George F. Adams
  • Rodney J. Bartlett

Organizations

  • Battelle Memorial Institute

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Agreements
  • Alcohols
  • Carbon Monoxide
  • Chemical Reactions
  • Chemistry
  • Dielectric Gases
  • Dissociation
  • Elements
  • Elimination Reactions
  • Experimental Data
  • Heat Of Formation
  • Heat Of Reaction
  • Hydrogen
  • Molecules
  • Perturbation Theory
  • Perturbations
  • Physics

Fields of Study

  • Physics

Readers

  • Calculus or Mathematical Analysis
  • Exercise and Sports Science.
  • Organic Chemistry