The electronic structure of chemical species

Leroy, Georges;Peeters, Daniel;Tihange, M.
(1985) Journal of Molecular Structure: THEOCHEM — Vol. 24, n° 3-4, p. 243-258 (1985)

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Authors
  • Leroy, GeorgesUCLouvain
    Author
  • Peeters, DanielUCLouvain
    Author
  • Tihange, M.
    Author
Abstract
It is shown that localized molecular orbitals may be used for partitioning a molecular space into approximate Daudel's loges (1983), called pseudologes. The frontiers of these pseudologes are chosen as the surfaces of intersection of the LMOs. This procedure allows us to determine the physical meaning of the LMO's centroids of charge, namely the centres of charge of approximate loges. So, one can justify their utilization for describing the electronic structure of chemical species and the electronic mechanism of chemical reactions. Thus, the LMO approach appears to be the generalization and the achievement of the Lewis (1916) and Linnett's (1966) electronic theories of valence.
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Leroy, G., Peeters, D., & Tihange, M. (1985). The electronic structure of chemical species. Journal of Molecular Structure: THEOCHEM, 24(3-4), 243-258. https://doi.org/10.1016/0166-1280(85)80168-8 (Original work published 1985)