Anchor points reactive potential for bond-breaking reactions

Ke R. Yang, Xuefei Xu, Donald G. Truhlar

Research output: Contribution to journalArticlepeer-review

13 Scopus citations

Abstract

We present a new method for fitting potential energy surfaces in molecular-mechanics-like internal coordinates based on data from electronic structure calculations. The method should be applicable to chemical reactions involving either bond dissociation or isomerization and is illustrated here for bond dissociation, in particular the breaking of an O-H bond in methanol and the breaking of an N-H bond in dimethylamine. As compared to previously available systematic methods for fitting global potential energy surfaces, it extends the maximum size of the system than can be treated by at least an order of magnitude.

Original languageEnglish (US)
Pages (from-to)924-933
Number of pages10
JournalJournal of Chemical Theory and Computation
Volume10
Issue number3
DOIs
StatePublished - Mar 11 2014

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