Empirical Valence Bond Theory Studies of the CH4 + Cl → CH3 + HCl Reaction

Balazs Hornung, Jeremy N Harvey, Thomas J Preston, Greg T Dunning, Andrew J Orr-Ewing

Research output: Contribution to journalArticle (Academic Journal)peer-review

8 Citations (Scopus)
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Abstract

We report a theoretical investigation of the CH4 + Cl hydrogen abstraction reaction in the framework of empirical valence bond (EVB) theory. The main purpose of this study is to benchmark the EVB method against previous experimental and theoretical work. Analytical potential energy surfaces for the reaction have been developed on which quasi-classical trajectory calculations were carried out. The surfaces agree well with ab initio calculations at stationary points along the reaction path and dynamically relevant regions outside the reaction path. The analysis of dynamical data obtained using the EVB method, such as vibrational, rotational, and angular distribution functions, shows that this method compares well to both experimental measurements and higher-level theoretical calculations, with the additional benefit of low computational cost.
Original languageEnglish
Pages (from-to)9590-9598
Number of pages9
JournalJournal of Physical Chemistry A
Volume119
Issue number37
Early online date2 Sep 2015
DOIs
Publication statusPublished - 17 Sep 2015

Bibliographical note

Date of Acceptance: 25/08/2015

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