Dynamics of the O(3P) + CHD3(vCH = 0,1) reactions on an accurate ab initio potential energy surface

Gábor Czakó, Joel M. Bowman

Research output: Article

68 Citations (Scopus)

Abstract

Recent experimental and theoretical studies on the dynamics of the reactions of methane with F and Cl atoms have modified our understanding of mode-selective chemical reactivity. The O + methane reaction is also an important candidate to extend our knowledge on the rules of reactivity. Here, we report a unique full-dimensional ab initio potential energy surface for the O(3P) + methane reaction, which opens the door for accurate dynamics calculations using this surface. Quasiclassical trajectory calculations of the angular and vibrational distributions for the ground state and CH stretching excited O + CHD3(v1 = 0,1) → OH + CD3 reactions are in excellent agreement with the experiment. Our theory confirms what was proposed experimentally: The mechanistic origin of the vibrational enhancement is that the CH-stretching excitation enlarges the reactive cone of acceptance.

Original languageEnglish
Pages (from-to)7997-8001
Number of pages5
JournalProceedings of the National Academy of Sciences of the United States of America
Volume109
Issue number21
DOIs
Publication statusPublished - máj. 22 2012

ASJC Scopus subject areas

  • General

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