Reaction-path dynamics in redundant internal coordinates

Yao Yuan Chuang, Donald G Truhlar

Research output: Contribution to journalArticlepeer-review

112 Scopus citations

Abstract

This paper presents a general method for reaction-path calculations with redundant curvilinear internal coordinates. Following Pulay and Fogarasi, the generalized inverse of the Wilson script G sign matrix is used to remove the redundancy of the curvilinear internal coordinates. An illustrative application to HBr + HCCH → H2CCHBr is presented, and the results with the new algorithm are compared to calculations with rectilinear coordinates.

Original languageEnglish (US)
Pages (from-to)242-247
Number of pages6
JournalJournal of Physical Chemistry A
Volume102
Issue number1
DOIs
StatePublished - Jan 1 1998

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