Journal of Chemical Physics, Vol.101, No.6, 4759-4768, 1994
Quantum-Mechanical Calculations of the Rate-Constant for the H-2+oh-)H+h2O Reaction - Full-Dimensional Results and Comparison to Reduced Dimensionality Models
The cumulative reaction probability is calculated for the H-2+ OH-->H+H2O reaction in its full (six) dimensionality for total angular momentum J=0. The calculation, which should give the (numerically) exact result for the assumed potential energy surface, yields the cumulative reaction probability directly, without having to solve the complete state-to-state reactive scattering problem. Higher angular momenta (J>0) were taken into account approximately to obtain the thermal rate constant k(T) over the range 300 degrees
Keywords:INTEGRAL CROSS-SECTIONS;DISCRETE VARIABLE REPRESENTATION;CUMULATIVE REACTION PROBABILITY;NONSYMMETRIC LINEAR-SYSTEMS;POTENTIAL-ENERGY SURFACE;TRANSITION-STATE THEORY;THERMAL RATE CONSTANTS;BIMOLECULAR REACTIONS;CONVERGED QUANTUM;RATE COEFFICIENTS