Ab initio calculation of the adsorption of helium on lithium hydride |
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| Authors: | J.C Wood |
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| Affiliation: | 1. Department of Physical Chemistry, University of Cambridge, Cambridge CB2 1EP, England;2. Department of Inorganic Chemistry, Chalmers University of Technology, Gothenburg, Sweden |
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| Abstract: | Calculations of the physical adsorption of helium on model lithium hydride surfaces have been made using the FSGO approach. A total of eleven potential adsorption sites were investigated. Of these adsorption is predicted on seven sites, with initial heats of adsorption ranging between 7.4 and 0.8 kJ mole?1. Additionally, the effects of intuitive simplifications based on the easily visualised nature of the wavefunction are examined. |
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