Quantum mechanical rate coefficients for the Cl + H2 reaction

Steven L. Mielke, Thomas C. Allison, Donald G. Truhlar, David W. Schwenke

Research output: Contribution to journalArticlepeer-review

75 Scopus citations

Abstract

We present quantal reaction rate coefficients obtained from well-converged cumulative reaction probabilities calculated by an algebraic variational method for total angular momentum J in the range 0-6 and obtained from the separable-rotation approximation for J ≠ 6. These results are used to test variational transition state theory calculations with optimized multidimensional tunneling contributions and are compared to experiment.

Original languageEnglish (US)
Pages (from-to)13588-13593
Number of pages6
JournalJournal of physical chemistry
Volume100
Issue number32
StatePublished - Aug 8 1996

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