Including torsional anharmonicity in canonical and microcanonical reaction path calculations

Jingjing Zheng, Donald G Truhlar

Research output: Contribution to journalArticle

19 Scopus citations

Abstract

We reformulate multistructural variational transition state theory by removing the approximation of calculating torsional anharmonicity only at stationary points. The multistructural method with torsional anharmonicity is applied to calculate the reaction-path free energy of the hydrogen abstraction from the carbon-1 position in isobutanol by OH radical. The torsional potential anharmonicity along the reaction path is taken into account by a coupled torsional potential. The calculations show that it can be critical to include torsional anharmonicity in searching for canonical and microcanonical variational transition states. The harmonic-oscillator approximation fails to yield reasonable free energy curves along the reaction path.

Original languageEnglish (US)
Pages (from-to)2875-2881
Number of pages7
JournalJournal of Chemical Theory and Computation
Volume9
Issue number7
DOIs
StatePublished - Jul 9 2013

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