COMBINED EFFECT OF MOLECULAR ROTATIONAL AND SURFACE VIBRATIONAL EXCITATIONS ON THE DISSOCIATIVE ADSORPTION DYNAMICS OF D-2 CU(111)/

Authors
DINO WA KASAI H OKIJI A
Citation
Wa. Dino et al., COMBINED EFFECT OF MOLECULAR ROTATIONAL AND SURFACE VIBRATIONAL EXCITATIONS ON THE DISSOCIATIVE ADSORPTION DYNAMICS OF D-2 CU(111)/, Surface science, 363(1-3), 1996, pp. 52-61
Citations number
22
Categorie Soggetti
Chemistry Physical
Journal title
Surface science → ACNP
ISSN journal
00396028
Volume
363
Issue
1-3
Year of publication
1996
Pages
52 - 61
Database
ISI
SICI code
0039-6028(1996)363:1-3<52:CEOMRA>2.0.ZU;2-O
Abstract
To study the surface temperature dependence of the dynamics of dissoci ative adsorption processes (e.g. D-2/Cu(lll)), we invoked the Born-Opp enheimer approximation and did quantum mechanical calculations using t he coupled-channel method. Based on physical arguments and our numeric al results, we show that in order to explain experimental observations , it Ts necessary to consider the coupling between the rotational degr ee of freedom of the impinging molecule and the vibrational degree of freedom of the surface.