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Electron localizability indicators ELI–D and ELIA for highly correlated wavefunctions of homonuclear dimers. I. Li 2 , Be 2 , B 2 , and C 2
Author(s) -
Bezugly Viktor,
Wielgus Pawel,
Kohout Miroslav,
Wagner Frank R.
Publication year - 2010
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21437
Subject(s) - homonuclear molecule , wave function , electron , chemistry , electronic correlation , electron density , density functional theory , atomic physics , diatomic molecule , electron localization function , physics , computational chemistry , molecule , quantum mechanics
Electron localizability indicators based on the parallel‐spin electron pair density (ELI–D) and the antiparallel‐spin electron pair density (ELIA) are studied for the correlated ground‐state wavefunctions of Li 2 , Be 2 , B 2 , and C 2 diatomic molecules. Different basis sets and reference spaces are used for the multireference configuration interaction method following the complete active space calculations to investigate the local effect of electron correlation on the extent of electron localizability in position space determined by the two functionals. The results are complemented by calculations of effective bond order, vibrational frequency, and Laplacian of the electron density at the bond midpoint. It turns out that for Li 2 , B 2 , and C 2 the reliable topology of ELI–D is obtained only at the correlated level of theory. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2010