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Charging and hybridization in the finite cluster modelCluster wavefunctions which have appropriate hybridization and polarization lead to reasonable properties for the interaction of an adsorbate with a solid surface. However, for Al clusters, it was found that the atomic change distribution is not uniform. The finite cluster size leads to changes not representative for an extended system. This effect appears to be dependent on the particular materials being studied; it does not occur in all cases.
Document ID
19860020455
Acquisition Source
Legacy CDMS
Document Type
Conference Paper
Authors
Bauschlicher, C. W., Jr.
(Polyatomics Research, Inc. Mountain View, CA, United States)
Bagus, P. S.
(IBM Research Lab. San Jose, Calif., United States)
Nelin, C. J.
(Polyatomics Research, Inc. Mountain View, CA, United States)
Date Acquired
August 12, 2013
Publication Date
August 31, 1984
Publication Information
Publication: On the Extension of the MCSCF(CI Method
Subject Category
Inorganic And Physical Chemistry
Accession Number
86N29927
Distribution Limits
Public
Copyright
Work of the US Gov. Public Use Permitted.

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