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Roman F. Nalewajski Separation of energies of the direct (through-space) and indirect (through-bridge) interactions in SCF LCAO MO theory* International Journal of Quantum Chemistry 113

Version of Record online: 13 APR 2012 | DOI: 10.1002/qua.24070

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The direct (“through-space”) bonding interaction between neighboring atoms implies the presence of the bond-charge between the two nuclei. For more distant atomic partners, e.g. in cross-ring p-interactions, such an accumulation of the valence electrons can be absent, and an indirect (“throughbridge”) mechanism is needed. This article introduces a recipe for partitioning the molecular electronic energy into components associated with pairs of atomic orbitals and identifying the contributions of the direct and indirect chemical bond types.

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