Separation of energies of the direct (through-space) and indirect (through-bridge) interactions in SCF LCAO MO theory*

Authors

  • Roman F. Nalewajski

    Corresponding author
    1. Department of Theoretical Chemistry, Jagiellonian University, R. Ingardena 3, 30-060 Cracow, Poland
    • Department of Theoretical Chemistry, Jagiellonian University, R. Ingardena 3, 30-060 Cracow, Poland
    Search for more papers by this author

  • *

    Throughout the article the symbols A, A, and A denote a scalar quantity, row vector, and the square/rectangular matrix, respectively.

Abstract

Within the standard SCF LCAO MO theory the electronic energy is partitioned into components associated with pairs of atomic orbitals and contributions due to the direct (through-space) and indirect (through-bridge) chemical bonds in molecules are identified. Conditions for the overall bonding effect of the implicit bridge interactions are qualitatively examined using the simplest case of the three-orbital model and possible extensions including electron correlation are briefly commented upon. © 2012 Wiley Periodicals, Inc.

Ancillary