标题：Incorporation of collinear exact quantum reaction probabilities into three-dimensional transition-state theory
作者：Bowman J.M.; Ju G.-Z.; Lee K.T.
作者机构：[Bowman, J.M] Department of Chemistry, Illinois Institute of Technology, Chicago, IL 60616, United States;[ Ju, G.-Z] Department of Chemistry, Illinoi 更多
通讯作者地址：[Bowman, J.M] Department of Chemistry, Illinois Institute of Technology, Chicago, IL 60616, United States
来源：Journal of Physical Chemistry
摘要：We show how collinear exact quantum reaction probabilities can be naturally incorporated into transition-state theory for reactions with a collinear transition state. New expressions are derived for average cross sections which reduce to the previous transition-state theory ones when the collinear reaction probabilities are replaced by the appropriate transition-state theory approximants. Cross sections are calculated for the H + H2(v=0) → H2(v′=0) + H reaction and the F + H2(v=0) → HF(v′=2), HF(v′=3) + H reactions. Rate constants for the H(D) + H2(v=0), H(D) + H2(v=1) are also calculated and compared with experiment and previous calculations. © 1982 American Chemical Society.