Dual-level direct dynamics calculations of the reaction rates for a jahn-teller reaction: Hydrogen abstraction from CH4 or CD4 by O(3P)

José C. Corchado, Joaquín Espinosa-García, Orlando Roberto-Neto, Yao Yuan Chuang, Donald G Truhlar

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110 Scopus citations

Abstract

We report calculations of the reaction rates of O(3P) + CH4 → OH + CH3 and O(3P) + CD4 → OD + CD3 over the temperature range 300-2500 K. The calculations are based on variational transition state theory in curvilinear coordinates with transmission coefficients calculated by the microcanonical optimized multi-dimensional tunneling approximation. A dual-level algorithm is used for the dynamical calculations. The higher level is UMP2/cc-pVTZ, and two lower levels are employed: PM3-SRP and an analytical potential energy surface. Using the canonical unified statistical model with microcanonical optimized multidimensional tunneling contributions, we obtain good agreement with experimental rate constants.

Original languageEnglish (US)
Pages (from-to)4899-4910
Number of pages12
JournalJournal of Physical Chemistry A
Volume102
Issue number25
StatePublished - Jun 18 1998

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