TITLE

Six-dimensional quantum dynamics of dissociative chemisorption of H[sub 2] on Cu(100)

AUTHOR(S)
Kroes, G.J.; Baerends, E.J.; Mowrey, R.C.
PUB. DATE
August 1997
SOURCE
Journal of Chemical Physics;8/22/1997, Vol. 107 Issue 8, p3309
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Studies the dissociative chemisorption of H2 on copper(100) using a six-dimensional wave packet method. Quantum mechanical treatment of all molecular degrees of freedom; Dependence of reaction probability on normal incidence energy; Large vibrational inelasticity; Sensitive test of the density functional theory (DFT) potential-energy surface.
ACCESSION #
4266829

 

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