A DVR based time-dependent wave packet treatment for reactive scattering

Omar Sharafeddin; John Z.H. Zhang

doi:10.1016/0009-2614(93)85626-Y

A DVR based time-dependent wave packet treatment for reactive scattering

Omar Sharafeddin, John Z.H. Zhang

Chemistry

Research output: Contribution to journal › Article › peer-review

Abstract

A time-dependent wave packet method using a DVR (discrete variable representation) is shown to provide an efficient approach to reactive scattering calculations. The DVR basis contraction method ensures that basis functions are not "wasted" in regions of highly repulsive potential surface which would otherwise occur in a standard direct-product basis expansion method. The efficacy of this method for reactive scattering is illustrated by a numerical calculation for 2D dissociative adsorption of H₂ on a metal surface and a substantial reduction in the total number of basis functions is achieved in this example.

Original language	English (US)
Pages (from-to)	190-196
Number of pages	7
Journal	Chemical Physics Letters
Volume	204
Issue number	1-2
DOIs	https://doi.org/10.1016/0009-2614(93)85626-Y
State	Published - Mar 12 1993

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/0009-2614(93)85626-Y

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title = "A DVR based time-dependent wave packet treatment for reactive scattering",

abstract = "A time-dependent wave packet method using a DVR (discrete variable representation) is shown to provide an efficient approach to reactive scattering calculations. The DVR basis contraction method ensures that basis functions are not {"}wasted{"} in regions of highly repulsive potential surface which would otherwise occur in a standard direct-product basis expansion method. The efficacy of this method for reactive scattering is illustrated by a numerical calculation for 2D dissociative adsorption of H2 on a metal surface and a substantial reduction in the total number of basis functions is achieved in this example.",

author = "Omar Sharafeddin and Zhang, {John Z.H.}",

note = "Funding Information: We would like to thank D.H. Zhang for helpful discussions during the course of this work. This work is supported by the National Science Foundation, Grant No. CHE-9 12275 1. Partial financial support from the Donors of the Petroleum Research Fund, administered by the American Chemical Society, is also gratefully acknowledged. We thank the referee for careful reading of the manuscript and for helpful comments.",

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PY - 1993/3/12

Y1 - 1993/3/12

N2 - A time-dependent wave packet method using a DVR (discrete variable representation) is shown to provide an efficient approach to reactive scattering calculations. The DVR basis contraction method ensures that basis functions are not "wasted" in regions of highly repulsive potential surface which would otherwise occur in a standard direct-product basis expansion method. The efficacy of this method for reactive scattering is illustrated by a numerical calculation for 2D dissociative adsorption of H2 on a metal surface and a substantial reduction in the total number of basis functions is achieved in this example.

AB - A time-dependent wave packet method using a DVR (discrete variable representation) is shown to provide an efficient approach to reactive scattering calculations. The DVR basis contraction method ensures that basis functions are not "wasted" in regions of highly repulsive potential surface which would otherwise occur in a standard direct-product basis expansion method. The efficacy of this method for reactive scattering is illustrated by a numerical calculation for 2D dissociative adsorption of H2 on a metal surface and a substantial reduction in the total number of basis functions is achieved in this example.

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A DVR based time-dependent wave packet treatment for reactive scattering

Abstract

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