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H-2 dissociation on metal surfaces: Six-dimensional approximate quantum calculations

Abstract:

We examine the dissociative adsorption of hydrogen on metal surfaces by employing a reduced dimensionality quantum scattering method. Using hyperspherical coordinates, we show how the six-dimensional (6D) H2/metal surface dissociation problem may be reduced to two dimensions by treating explicitly the bonds breaking and forming, while adding zero-point energy corrections to , the effective potential for all other degrees of freedom. We present calculations of reaction probabilities for dissoc...

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Publication status:
Published

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Publisher copy:
10.1063/1.472337

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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Role:
Author
Journal:
JOURNAL OF CHEMICAL PHYSICS More from this journal
Volume:
105
Issue:
12
Pages:
5258-5264
Publication date:
1996-09-22
DOI:
ISSN:
0021-9606
Language:
English
Pubs id:
pubs:52967
UUID:
uuid:fc5a13c5-81d4-4524-89b2-c4ecb2e79c7e
Local pid:
pubs:52967
Source identifiers:
52967
Deposit date:
2013-11-17

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