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High-dimensional ab initio potential energy surfaces for reaction dynamics calculations.

Joel M Bowman1, Gábor Czakó, Bina Fu

  • 1Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, GA 30322, USA. jmbowma@emory.edu

Physical Chemistry Chemical Physics : PCCP
|March 15, 2011
PubMed
Summary

Accurate potential energy surfaces (PESs) for chemical reaction dynamics are crucial. This review covers fitting techniques, dynamics calculations for H + CH4 and F + CH4 reactions, and roaming pathways in unimolecular reactions.

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