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ELI
    

Electron Localizability in Physical Space

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Link to: Competence Group  "Chemical Bonding"


Some publications:

- M. Kohout, "A Measure of Electron Localizability", Int. J. Quantum Chem. 2004, 97, 651-658
- M. Kohout, K. Pernal, F. R. Wagner, Yu. Grin, "Electron Localizability Indicator for Correlated wavefunctions. I. Parallel-spin pairs", Theor. Chem. Acc. 2004, 112, 453-459
- M. Kohout, K. Pernal, F. R. Wagner, Yu. Grin, "Electron Localizability Indicator for Correlated wavefunctions. II. Antiparallel-spin pairs", Theor. Chem. Acc. 2005, 113, 287-293.
- M. Kohout, K. Pernal, F. R. Wagner, Yu. Grin, "Electron Localizability Indicator for Correlated wavefunctions. III: Singlet and Triplet pairs", Theor. Chem. Acc. 2008, 119, 413-420.
- F.R. Wagner, V. Bezugly, M. Kohout, Yu. Grin, "Charge Decomposition Analysis of the Electron Localizability Indicator --A Bridge Between the Orbital and Direct Space Representation of the Chemical Bond", Chem. Eur. J. 2007, 13, 5724-5741.
- F. R. Wagner, M. Kohout, Yu. Grin, "Direct Space Decomposition of ELI-D: Interplay of Charge Density and Pair-Volume Function for Different Bonding Situations", J. Phys. Chem. A 2008, 112, 9814-9828.

Last modified on May 2, 2011 Print version         Top
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