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

doi:10.1021/j100371a001

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

Chemistry (Twin Cities)

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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 language	English (US)
Pages (from-to)	3231-3236
Number of pages	6
Journal	Journal of Physical Chemistry
Volume	94
Issue number	8
DOIs	https://doi.org/10.1021/j100371a001
State	Published - Jan 1 1990

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

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.",

author = "Philippe Halvick and Truhlar, {Donald G} and Schwenke, {David W.} and Yan Sun and Kouri, {Donald J.}",

year = "1990",

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T1 - Rapid convergence of basis set expansions for quantum mechanical reactive amplitude densities

T2 - Channel-dependent expansion lengths

AU - Halvick, Philippe

AU - Truhlar, Donald G

AU - Schwenke, David W.

AU - Sun, Yan

AU - Kouri, Donald J.

PY - 1990/1/1

Y1 - 1990/1/1

N2 - 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.

AB - 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.

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JF - Journal of Physical Chemistry

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ER -

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

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