Analysis of a semi-quantal method for molecular dynamics

Authors
Harris, DC Darling, GR Holloway, S
Citation
Dc. Harris et al., Analysis of a semi-quantal method for molecular dynamics, SURF SCI, 435, 1999, pp. 838-842
Citations number
21
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
SURFACE SCIENCE
ISSN journal
00396028 → ACNP
Volume
435
Year of publication
1999
Pages
838 - 842
Database
ISI
SICI code
0039-6028(19990802)435:<838:AOASMF>2.0.ZU;2-G
Abstract
We compare a mixed quantum-classical (semi-quantal) treatment of molecule-s urface scattering and dissociation dynamics with classical and exact quantu m methods. We find that the accuracy of the semi-quantal method is at best only as good as the classical, while the computational performance is consi derably poorer, (C) 1999 Elsevier Science B.V. All rights reserved.