Computational chemistry of polyatomic reaction kinetics and dynamics: The quest for an accurate CH5 potential energy surface

Titus V. Albu, Joaquín Espinosa-García, Donald G. Truhlar

Research output: Contribution to journalReview articlepeer-review

55 Scopus citations

Abstract

An important distinction between explicit and interpolated surfaces have been reviewed focusing on the transformations occurring in the lower range of energies, the abstraction reaction and the inversion exchange reaction. The H+CH4 reaction and its isotopic variants have represented a target against which to test kinetics and dynamics theories and potential energy surface (PES) for polyatomic reactions. The review outlined the general description of the CH5 surface and describes possible reaction mechanisms, presents available experimental data for reactive system and methods of constructing potential energy surfaces, investigates PES with a special focus the methods for the CH5 system, and presents results of various theoretical investigations. As a conclusion, the quest for an accurate CH5 PES is achieving success due to similarity in features of accurate PES.

Original languageEnglish (US)
Pages (from-to)5101-5132
Number of pages32
JournalChemical Reviews
Volume107
Issue number11
DOIs
StatePublished - Nov 2007

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