BENCHMARK CALCULATIONS OF THERMAL-REACTION RATES .1. QUANTAL SCATTERING-THEORY

The thermal rate coefficient for the prototype reactions H + H-2 -->H2 + H with zero total angular momentum is calculated by summing, averaging, and numerically integrating state-to-state reaction probabilities calculated by time-dependent 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.