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Analysis of the space correlation factors in a MCSCF representation of LiH and Li2 molecules

โœ Scribed by M. A. Besson; M. Suard

Publisher
John Wiley and Sons
Year
1976
Tongue
English
Weight
513 KB
Volume
10
Category
Article
ISSN
0020-7608

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โœฆ Synopsis

Abstract

The space correlation factor is studied in LiH and Li~2~ molecules, using MCSCF waveโ€functions. The shape of the Fermi hole is related to the localization of molecular space orbitals, while the Coulomb hole study indicates the importance of symmetry properties of the molecular orbitals involved in excited configurations for the representation of the electronic correlation inside the chemical bond.

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