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Time-dependent quantum mechanical calculations on the formation of molecular hydrogen on a graphite surface via an Eley-Rideal mechanism

Abstract:

The associative desorption of H2 (v,j) on a graphite(0001) surface via an Eley-Rideal mechanism has been studied theoretically. In our calculations we used a time-dependent wave packet method treating three degrees of freedom quantum mechanically. A newly developed potential energy surface based on plane-wave density functional calculations was employed. In our 3D calculations we find less vibrational excitation for the product H2 molecules than in calculations that used only two degrees of f...

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Publication status:
Published

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Publisher copy:
10.1021/jp003839+

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Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Role:
Author
Journal:
JOURNAL OF PHYSICAL CHEMISTRY A
Volume:
105
Issue:
11
Pages:
2173-2182
Publication date:
2001-03-22
DOI:
EISSN:
1520-5215
ISSN:
1089-5639
URN:
uuid:c5a69e7f-971a-4e8a-a32e-baec2cd2d028
Source identifiers:
52768
Local pid:
pubs:52768
Language:
English

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