Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
107 (1997), S. 10652-10661
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
Based on density functional theory (DFT) within the generalized gradient approximation (GGA) we have calculated a three-dimensional (3D) potential energy surface (PES) for H2+Pd(111), depending on two hydrogen molecular degrees of freedom and one palladium surface degree of freedom. The PES is then used in 3D quantum mechanical wave packet calculations to investigate the effect of the surface motion on the direct subsurface absorption. We also compare the full 3D calculations to calculations where the surface motion is included through the sudden approximation. The calculations show a large downward shift of the onset energy for direct subsurface absorption upon inclusion of palladium surface motion (from 0.74 eV to 0.40 eV for H2). The use of the sudden approximation works well at collision energies greater than 1.3 eV (for H2), but leads to a significant underestimation of the direct subsurface absorption probability at lower energies. © 1997 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.474181
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