Direct calculation of the reactive transition matrix by ℒ2 quantum mechanical variational methods with complex boundary conditions

Yan Sun, Chin Hui Yu, Donald J. Kouri, David W. Schwenke, Philippe Halvick, Mirjana Mladenovic, Donald G. Truhlar

Research output: Contribution to journalArticlepeer-review

33 Scopus citations

Abstract

We present a new formalism of the generalized Newton variational principle for the calculation of quantum mechanical state-to-state reaction probabilities. The reformulation involves solving directly for the transition matrix rather than the reactance matrix so that calculations may be carried out for individual columns of the transition matrix without obtaining solutions for all possible initial channels. We compare the convergence of calculations with real and complex boundary conditions for H + H2→H2 + H, O + H2→OH + H, and O + HD→OH + D and OD + H.

Original languageEnglish (US)
Pages (from-to)1643-1657
Number of pages15
JournalThe Journal of Chemical Physics
Volume91
Issue number3
DOIs
StatePublished - 1989

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