Prediction of Transition States and Thermochemistry for Combustion Reactions.
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.
Document Details
- Document Type
- Technical Report
- Publication Date
- Apr 07, 1984
- Accession Number
- ADA140738
Entities
People
- R. J. Bartlett
Organizations
- Battelle Memorial Institute