Accession Number:

ADA140738

Title:

Prediction of Transition States and Thermochemistry for Combustion Reactions.

Descriptive Note:

Final rept. 4 Aug 80-31 Dec 83,

Corporate Author:

BATTELLE COLUMBUS LABS OH

Personal Author(s):

Report Date:

1984-04-07

Pagination or Media Count:

109.0

Abstract:

Ab initio quantum chemistry methods based upon many-body perturbation theory MBPT and coupled-cluster CC theory have been developed and applied to potential energy surfaces for transient molecules. Studies included decomposition pathways for formaldehyde, methanol, the formyl radical and the inorganic radical HIF. MBPTCC methods were extended to include effects of triple-excitations and comparisons made with full Cl for HF, BH, NH3 and H20. The high accuracy of MBPTCC has been demonstrated.

Subject Categories:

  • Atomic and Molecular Physics and Spectroscopy
  • Combustion and Ignition

Distribution Statement:

APPROVED FOR PUBLIC RELEASE