Six-Dimensional Quantum Dynamics of Dissociative Chemisorption of (v=0,j=0)H2on Cu(100)
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چکیده
منابع مشابه
Six-Dimensional Quantum Dynamics of Dissociative Chemisorption
Six-dimensional quantum dynamics calculations are now possible for fully activated dissociative chemisorption of H 2. We present results for the reaction of (y 0, j 0) H 2 on Cu(100). The potential energy surface was taken from density functional theory (DFT), using the generalized gradient approximation. Comparison to experiment suggests that, on average, the DFT method overestimates the b...
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ژورنال
عنوان ژورنال: Physical Review Letters
سال: 1997
ISSN: 0031-9007,1079-7114
DOI: 10.1103/physrevlett.78.3583