Correlated Dynamics of the O(3P) + CHD3(v =0) Reaction: A Joint Crossed-Beam and Quasiclassical Trajectory Study

Bailin Zhang, Kopin Liu, Gábor Czakó

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

Crossed beam experiments and quasiclassical trajectory computations on an ab initio potential energy surface are performed for the O(3P) + CHD3(v=0) → OH(v'=0) + CD3(v2=0,2) and OD(v'=0,1) + CHD2(v=0) reactions. Both experiment and theory show that the excitation functions display a concave-up behavior and the angular distributions are backward scattered, indicating a direct rebound mechanism and a tight-bend transition state. The reaction produces mainly ground-state products showing the dominance of a vibrationally adiabatic reaction pathway. The standard histogram binning cannot reproduce the observed vibrational adiabaticity, whereas Gaussian binning gives good agreement with experiment.

Original languageEnglish
Pages (from-to)7190-7196
Number of pages7
JournalJournal of Physical Chemistry A
Volume119
Issue number28
DOIs
Publication statusPublished - Jul 16 2015

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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