Quantum Mechanical Rate Coefficients for the Cl + H2 Reaction

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

doi:10.1021/jp960782b

Abstract

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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.

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