Variational basis-set calculations of accurate quantum mechanical reaction probabilities

David W. Schwenke, Kenneth Haug, Donald G. Truhlar, Yan Sun, John Z.H. Zhang, Donald J. Kouri

Research output: Contribution to journalArticle

Abstract

We have formulated and implemented a variational method for quantum mechanical reactive scattering calculations using square integrable (ℒ2) basis sets to expand the reactive amplitude density. We demonstrate the new method by presenting two calculations for the three-dimensional H + H2 reaction. In the first we show that variational calculations with a sine basis converge to the same reaction probabilities in the threshold region as our previous calculations performed with the method of moments and a distributed Gaussian basis. In the second we show that variational calculations with a multichannel distortion potential may be converged with only 2-4 basis functions per channel! We report very well converged reaction probabilities for two different potential energy surfaces that may serve as benchmarks for future studies.

Original languageEnglish (US)
Pages (from-to)6080-6082
Number of pages3
JournalJournal of physical chemistry
Volume91
Issue number24
DOIs
StatePublished - 1987

ASJC Scopus subject areas

  • Engineering(all)
  • Physical and Theoretical Chemistry

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