Semiclassical and Quantum Mechanical Calculations of Isotopic Kinetic Branching Ratios for the Reactionof O(3P) with HD

Gillian C. Lynch; Philippe Halvick; Donald G Truhlar; Bruce C. Garrett; David W. Schwenke; Donald J. Kouri

doi:10.1515/zna-1989-0512

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Semiclassical and Quantum Mechanical Calculations of Isotopic Kinetic Branching Ratios for the Reactionof O(3P) with HD

Article 1989 en

Abstract

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Tunneling probabilities for the reactions O + HD → OH + D and O + DH → OD + H have been calculated by semiclassical dynamical methods and compared to accurate quantal calculations for the same potential energy surface. The results are used to test the reliability of variational transition state theory with the least-action semiclassical method for tunneling probabilities for the prediction of intramolecular kinetic isotope effects.

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