Role of computational chemistry in the theory of unimolecular reaction rates

William L. Hase, Reinhard Schinke

Research output: Chapter in Book/Report/Conference proceedingChapter

7 Scopus citations

Abstract

This chapter discusses the role of computational chemistry in the theory of unimolecular reaction rates. Initiated by the chemical dynamics simulations of Bunker for the unimolecular decomposition of model triatomic molecules, computational chemistry has had an enormous impact on the development of unimolecular rate theory. Some of the calculations have been exploratory, in that potential energy functions have been used which do not represent a specific molecule or molecules, but instead describe general properties of a broad class of molecules. Such calculations have provided fundamental information concerning the unimolecular dissociation dynamics of molecules. The goal of other chemical dynamics simulations has been to accurately describe the unimolecular decomposition of specific molecules and make direct comparisons with experiment. The microscopic chemical dynamics obtained from these simulations is the detailed information required to formulate an accurate theory of unimolecular reaction rates.

Original languageEnglish
Title of host publicationTheory and Applications of Computational Chemistry
PublisherElsevier
Pages397-423
Number of pages27
ISBN (Print)9780444517197
DOIs
StatePublished - 2005

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    Hase, W. L., & Schinke, R. (2005). Role of computational chemistry in the theory of unimolecular reaction rates. In Theory and Applications of Computational Chemistry (pp. 397-423). Elsevier. https://doi.org/10.1016/B978-044451719-7/50058-5