Reaction dynamics of methane with F, O, Cl, and Br on ab initio potential energy surfaces

Gábor Czakó, Joel M. Bowman

Research output: Contribution to journalArticle

63 Citations (Scopus)


The bimolecular hydrogen abstraction reactions of methane with atoms have become benchmark systems to test and extend our knowledge of polyatomic chemical reactivity. We review the state-of-the-art methodologies for reaction dynamics computations of X + methane [X = F, O(3P), Cl, Br] reactions, which consist of two key steps: (1) potential energy surface (PES) developments and (2) reaction dynamics computations on the PES using either classical or quantum methods. We briefly describe the permutationally invariant polynomial approach for step 1 and the quasiclassical trajectory method, focusing on the mode-specific polyatomic product analysis and the Gaussian binning (1GB) techniques, and reduced-dimensional quantum models for step 2. High-quality full-dimensional ab initio PESs and dynamical studies of the X + CH4 and CHD3 reactions are reviewed. The computed integral cross-sections, angular, vibrational, and rotational product distributions are compared with available experiments. Both experimental and theoretical findings shed light on the rules of mode-selective polyatomic reactivity.

Original languageEnglish
Pages (from-to)2839-2864
Number of pages26
JournalJournal of Physical Chemistry A
Issue number16
Publication statusPublished - Apr 24 2014

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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