화학공학소재연구정보센터
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
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