Benchmark Calculations of Thermal Reaction Rates. 1. Quantal Scattering Theory
Abstract
The thermal rate coefficient for the prototype reaction H + H sub 2, - H sub 2, + H with zero total angular momentum is calculated by summing, averaging, and numerically integrating state-to-state reaction probabilities calculated by time-independent quantum-mechanical scattering theory. The results are very carefully converged with respect to all numerical parameters in order to provide high-precision benchmark results for confirming the accuracy of new methods and testing their efficiency.
Document Details
- Document Type
- Technical Report
- Publication Date
- Feb 01, 1991
- Accession Number
- ADA271047
Entities
People
- David C. Chatfield
- David. W. Schwenke
- Donald Truhlar
Organizations
- University of Minnesota