Electron Pairs in Position Space

Kohout, M.

doi:10.1007/430_2015_186

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Electron Pairs in Position Space

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Kohout, M.
Miroslav Kohout, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Citation

Kohout, M. (2016). Electron Pairs in Position Space. In Structure and Bonding (pp. 119-168). Cham: Springer. doi:10.1007/430_2015_186.

Cite as: https://hdl.handle.net/11858/00-001M-0000-002D-0A0D-C

Abstract

The electron pair is a central object in chemist's view of the chemical bond. The definition and description of the electron pair in the position space is a complex problem within the quantum chemistry. Several different possibilities of how to accomplish this task, i.e., how to describe the localizability of an electron and electron pair, are given in a historical survey. The derivation of the electron localizability indicator (ELI) is presented and the application of ELI for the bonding analysis is examined for few systems. The importance of the ELI-q describing the singlet-coupled electron pairs and its connection to Lewis idea of bonding is highlighted.