期刊
CHEMICAL PHYSICS LETTERS
卷 440, 期 4-6, 页码 334-340出版社
ELSEVIER
DOI: 10.1016/j.cplett.2007.04.047
关键词
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The accuracy of n-mode representations of potential energy surfaces (PESs) is investigated, for a reaction involving six degrees of freedom. Probabilities computed with the time-dependent wave packet (TDWP) method for reaction of (v = 0,1;j = 0) H-2 on Pt(111) employing a 5-mode (4-mode) PES show quantitative (semi-quantitative) agreement with results for the full PES. The ratio of the v = 1 and v = 0 reaction probabilities obtained with the 5-mode PES is in quantitative agreement with full PES results for most of the energy range considered. The results suggest that n-mode representations can be employed successfully to study reactions of polyatomic molecules with surfaces. (c) 2007 Elsevier B.V. All rights reserved.
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