Close-coupling calculations on the H+BrH --> HBr+H reaction in three dimensions
作者： D. C. Clary
DOI: 10.1063/1.449355
关键词: Close coupling 、 Hydrogen 、 Chemistry 、 Range (particle radiation) 、 Atomic physics 、 Quantum tunnelling 、 Variational transition-state theory 、 Chemical reaction 、 Reaction rate constant
摘要: Close‐coupling calculations on the H+BrH(v=0, j)→HBr(v=0, j′)+H reaction in three dimensions are reported. Cross sections have been computed for an energy range sufficient to give a converged rate constant at room temperature. The results used test accuracy of sudden approximations and variational transition state theory with tunneling correction. It is found that these approximate theories slightly overestimate constant.
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