Quantum dynamics of chemical reactions by converged algebraic variational calculations

Donald G Truhlar, David W. Schwenke, Donald J. Kouri

Research output: Contribution to journalReview articlepeer-review

37 Scopus citations

Abstract

This paper describes recent progress in using algebraic variational methods and ℒ2 basis sets for converged quantum mechanical calculations of chemical reaction dynamics of the H + H2, O + H2, H + HBr, and F + H2 reactions and the isotopically substituted reactions D + H2 and O + HD and some of the reverse reactions. The paper emphasizes calculations based on the generalized Newton variational principle.

Original languageEnglish (US)
Pages (from-to)7346-7352
Number of pages7
JournalJournal of Physical Chemistry
Volume94
Issue number19
DOIs
StatePublished - Jan 1 1990

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