Bond-distance and bond-angle constraints in reaction-path dynamics calculations

Da Hong Lu, Donald G. Truhlar

Research output: Contribution to journalArticlepeer-review

40 Scopus citations

Abstract

Projection operator techniques for enforcing bond-distance and bond-angle constraints in reaction-path dynamics calculations are presented. These techniques provide a systematic method for carrying out reduced-dimensionality calculations in generalized normal mode coordinates with constrained values for selected internal coordinates. The methods are illustrated with generalized transition-state theory and multidimensional semiclassical tunneling calculations for the reactions OH + H2 → H2O + H and CH3 + H2 → CH4 + H in which one or more bond lengths and/or bond angles is held fixed.

Original languageEnglish (US)
Pages (from-to)2723-2738
Number of pages16
JournalThe Journal of chemical physics
Volume99
Issue number4
DOIs
StatePublished - Jan 1 1993

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