Display options
Cite
Bezugly V, Wielgus P, Kohout M, et al. Electron localizability indicators ELI-D and ELIA for highly correlated wavefunctions of homonuclear dimers. II. N2, O2, F2, and Ne2. J Comput Chem. 2010;31(12):2273-85doi: 10.1002/jcc.21519.
Bezugly, V., Wielgus, P., Kohout, M., & Wagner, F. R. (2010). Electron localizability indicators ELI-D and ELIA for highly correlated wavefunctions of homonuclear dimers. II. N2, O2, F2, and Ne2. Journal of computational chemistry, 31(12), 2273-85. https://doi.org/10.1002/jcc.21519
Bezugly, Viktor, et al. "Electron localizability indicators ELI-D and ELIA for highly correlated wavefunctions of homonuclear dimers. II. N2, O2, F2, and Ne2." Journal of computational chemistry vol. 31,12 (2010): 2273-85. doi: https://doi.org/10.1002/jcc.21519
Bezugly V, Wielgus P, Kohout M, Wagner FR. Electron localizability indicators ELI-D and ELIA for highly correlated wavefunctions of homonuclear dimers. II. N2, O2, F2, and Ne2. J Comput Chem. 2010 Sep;31(12):2273-85. doi: 10.1002/jcc.21519. PMID: 20340107.
Copy Download .nbib Format: NLM
Share it on

J Comput Chem. 2010 Sep;31(12):2273-85. doi: 10.1002/jcc.21519.

Electron localizability indicators ELI-D and ELIA for highly correlated wavefunctions of homonuclear dimers. II. N2, O2, F2, and Ne2.

Journal of computational chemistry

Viktor Bezugly, Pawel Wielgus, Miroslav Kohout, Frank R Wagner

Affiliations

  1. Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden 01187, Germany. [email protected]

PMID: 20340107 DOI: 10.1002/jcc.21519

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 N(2), O(2), F(2), and Ne(2) 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 O(2) and F(2), the reliable topology of ELI-D is obtained only at the correlated level of theory.

Copyright 2010 Wiley Periodicals, Inc.

Publication Types