Reaction dynamics on surfaces in the harmonic approximation

Sumithra, K. ; Sebastian, K. L. (1991) Reaction dynamics on surfaces in the harmonic approximation Chemical Physics Letters, 181 (6). pp. 549-552. ISSN 0009-2614

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We suggest a method for calculating the rates of reactions involving adsorbates on the surfaces of a semi-infinite solid. The method makes use of multidimensional quantum transition-state theory to obtain an expression for the rate. Using the harmonic approximation, one can take into account all vibrational degrees of freedom of the solid. The final expression for the rate is expressed in terms of a few matrix elements of the Green function for the perfect solid (one in which there are no adsorbates). As there exist efficient methods for evaluation of the required matrix elements, it is possible to apply the procedure to various processes like desorption, diffusion and recombination on the surfaces.

Item Type:Article
Source:Copyright of this article belongs to Elsevier Science.
ID Code:52828
Deposited On:04 Aug 2011 09:01
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