DOI: 10.1063/1.469281. Performance of a fully close-coupled wave packet method for the H2+LiF(001) model problem

Performance of a fully close-coupled wave packet method for the H2+LiF(001) model problem

10.1063/1.469281

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We have investigated the performance of a fully close-coupled wave packet method and its symmetry-adapted version for a model problem of H2 scattering from LiF(001). The computational cost of the fully close-coupled methods scales linearly with the number of rotation-diffraction states present in the basis set, provided that the sparseness of the potential coupling matrix is taken into account. For normal incidence, the symmetry adapted version is faster than the conventional close-coupling wave packet method by almost an order of magnitude. An extension of the method to more realistic molecule-surface problems is considered.

Bibliography

Kroes, G. J., Snijders, J. G., & Mowrey, R. C. (1995). Performance of a fully close-coupled wave packet method for the H2+LiF(001) model problem. The Journal of Chemical Physics, 102(13), 5512â5524.

Authors 3

G. J. Kroes (first)
J. G. Snijders (additional)
R. C. Mowrey (additional)

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:13 a.m.)
Deposited	1 year, 6 months ago (Feb. 5, 2024, 3:56 p.m.)
Indexed	1 year, 6 months ago (Feb. 11, 2024, 6:40 a.m.)
Issued	30 years, 5 months ago (April 1, 1995)
Published	30 years, 5 months ago (April 1, 1995)
Published Print	30 years, 5 months ago (April 1, 1995)

Funders 0

None

BibTeX

@article{Kroes_1995, title={Performance of a fully close-coupled wave packet method for the H2+LiF(001) model problem}, volume={102}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.469281}, DOI={10.1063/1.469281}, number={13}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Kroes, G. J. and Snijders, J. G. and Mowrey, R. C.}, year={1995}, month=apr, pages={5512–5524} }

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