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Long bonds in silicon clusters: a failure of conventional Møller—Plesset perturbation theory?

✍ Scribed by Richard P. Messmer; Charles H. Patterson

Publisher
Elsevier Science
Year
1992
Tongue
English
Weight
574 KB
Volume
192
Category
Article
ISSN
0009-2614

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✦ Synopsis

On the basis of generalized valence bond calculations we propose a new type of structure for the Silo cluster. This structure is found to have large intra-pair correlation effects, suggesting the inadequacy of a single determinant reference wave function in conjunction with Moller-Plesset perturbation theory for determining the relative energetics of silicon clusters. The bonding in Sit0 is analyzed and the origin of the large intra-pair correlation effects is found to be four "long bonds" in the new Si,O geometry.

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