AB Initio Prediction of Thermochemical Parameters for Flame Species

Abstract

Electronic structure calculations using theoretical methods based on the linked-diagram theorem are reported for a series of dissociation and isomerization reactions. Analysis of the results of the calculations leads to accurate predictions of dissociation energies for the molecules CH3OH, CH3O, CH2O and CHO. The dissociation of formaldehyde to molecular products and the rearrangement of formaldehyde to hydroxycarbene are also studied and the results agree with a previous study. The implication of the various formaldehyde reactions to combustion chemistry models is discussed.

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Document Details

Document Type
Technical Report
Publication Date
May 01, 1980
Accession Number
ADA086772

Entities

People

  • Gary D. Bent
  • George F. Adams

Organizations

  • Ballistic Research Laboratory

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Alcohols
  • Chemical Compounds
  • Chemical Engineering
  • Chemical Reaction Properties
  • Chemical Reactions
  • Chemical Synthesis
  • Chemistry
  • Combustion
  • Computational Science
  • Dissociation
  • Electronic Structure Theory
  • First Principles Calculations
  • Mechanical Engineering
  • Methanols
  • Military Research
  • Organic Chemistry
  • Wave Functions

Fields of Study

  • Chemistry

Readers

  • Combustion science or combustion engineering.
  • Quantum Chemistry

Technology Areas

  • Microelectronics