Thermal and state‐selected rate constant calculations for O(3p) + H2 → OH + H and isotopic analogs

Bruce C. Garrett, Donald G. Truhlar

Research output: Contribution to journalArticlepeer-review

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Abstract

We present a new parametrization (based on ab initio calculations) of the bending potentials for the two lowest potential energy surfaces of the reaction O(3P) + H2, and we use it for rate constant calculations by variational transition‐state theory with multidimensional semiclassical tunneling corrections. We present results for the temperature range 250–2400 K for both the rate constants and the intermolecular kinetic isotope effects for the reactions of O(3P) with D2 and HD. In general, the calculated rate constants for the thermal reactions are in excellent agreement with available experiments. We also calculate the enhancement effect for exciting H2 to the first excited vibrational state. The calculations also provide information on which aspects of the potential energy surfaces are important for determining the predicted rate constants.

Original languageEnglish (US)
Pages (from-to)1463-1482
Number of pages20
JournalInternational Journal of Quantum Chemistry
Volume29
Issue number5
DOIs
StatePublished - May 1986

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