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) : Bartlett,R J

PDF Url : ADA140738

Report Date : 07 Apr 1984

Pagination or Media Count : 109

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. MBPT/CC 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 MBPT/CC has been demonstrated.

Descriptors :   *Quantum chemistry, *Molecular states, *Thermochemistry, *Combustion, Transitions, Molecules, N body problem, Perturbation theory, Coupling(Interaction), Clustering, Theory, Transients, Dissociation, Potential energy, Surfaces, Decomposition, Chemical radicals, Excitation, Activation, Barriers, Kinetics, Models, Molecular structure, Molecular spectroscopy

Subject Categories : Atomic and Molecular Physics and Spectroscopy
      Combustion and Ignition

Distribution Statement : APPROVED FOR PUBLIC RELEASE