Electron localizability indicators ELI–D and ELIA for highly correlated wavefunctions of homonuclear dimers. II. N2, O2, F2, and Ne2 |
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| Authors: | Viktor Bezugly Pawel Wielgus Miroslav Kohout Frank R Wagner |
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| Institution: | 1. Max–Planck–Institut für Chemische Physik fester Stoffe, Dresden 01187, Germany;2. Institute of Physical and Theoretical Chemistry, Wroclaw University of Technology, Wroclaw 50‐370, Poland |
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| Abstract: | Electron localizability indicators based on the electron pair density ELI–D and ELIA Electron localizability indicators ELI‐D and ELIA based on the electron pair density are studied for the correlated ground‐state wavefunctions of N2, O2, F2, and Ne2 diatomics. 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 indicators. 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 O2 and F2, the reliable topology of ELI–D is obtained only at the correlated level of theory. © 2010 Wiley Periodicals, Inc. J Comput Chem 2010 |
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| Keywords: | electron localizability electron correlation chemical bonds multi‐reference CI |
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