Reaction path power series analysis of NH3 inversion

Rozeanne Steckler, Donald G. Truhlar

Research output: Contribution to journalArticlepeer-review

25 Scopus citations

Abstract

A new tool for reaction-path analysis of chemical dynamics is introduced, namely, series expansion of reaction-path potentials. This analysis involves the expansion of vibrational frequencies in powers of a reaction coordinate measuring progress along a suitably defined reaction path. The method is applied to generalized-normal-mode vibrational frequencies along two choices of reaction path for the inversion of ammonia. The leading nonzero terms in the power series are calculated by Møller-Plesset second-order perturbation theory and are fully converged with respect to basis set and the step size used for calculating the minimum energy path and the Hessian.

Original languageEnglish (US)
Pages (from-to)6570-6577
Number of pages8
JournalThe Journal of chemical physics
Volume93
Issue number9
DOIs
StatePublished - 1990

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