Rapid convergence of basis set expansions for quantum mechanical reactive amplitude densities: Channel-dependent expansion lengths

Philippe Halvick, Donald G Truhlar, David W. Schwenke, Yan Sun, Donald J. Kouri

Research output: Contribution to journalArticlepeer-review

7 Scopus citations

Abstract

We report that very well converged quantum mechanical initial-state-selected and state-to-state reaction probabilities for the three-dimensional reaction O + H2 → OH + H can be obtained with an average of 2 1/2-3 1/2 square-integrable (ℒ2) basis functions per channel. This yields results accurate to 1-2%, even for very small transition probabilities.

Original languageEnglish (US)
Pages (from-to)3231-3236
Number of pages6
JournalJournal of Physical Chemistry
Volume94
Issue number8
DOIs
StatePublished - Jan 1 1990

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