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REDUCED-DIMENSION QUANTUM CALCULATIONS FOR MOLECULE-SURFACE REACTIONS

Abstract:

We demonstrate the application of reduced dimensionality quantum scattering calculations to multidimensional molecule-surface reactions. Using hyperspherical coordinates, we solve a 2D Hamiltonian for H2 dissociation on a model metal surface, and show how a third dimension may be approximated by considering the minimum energy geometry and adding a zero-point energy term to the new 2D Hamiltonian. Calculations of reaction probabilities using this approach for 3D dissociation of H2 on Ni(100) a...

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Publication status:
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Journal:
CHEMICAL PHYSICS LETTERS More from this journal
Volume:
246
Issue:
4-5
Pages:
399-404
Publication date:
1995-12-01
DOI:
ISSN:
0009-2614
Language:
English
Pubs id:
pubs:52976
UUID:
uuid:fd6e3c44-2fd0-4dab-a50d-115a663cdf39
Local pid:
pubs:52976
Source identifiers:
52976
Deposit date:
2013-11-17

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