Journal of Structural Chemistry

, Volume 34, Issue 5, pp 659–665 | Cite as

New form of effective potential to calculate polarization effects of theπ-electronic states of organic molecules

  • A. V. Glushkov


A new relation for the contribution of the most important polarization effects in the energy of the π-electronic states of organic molecules is derived. For π-electronic systems we suggest a correct form of the ejfective potential of the two-panicle polarization interaction of π-electrons via the polarizable Σ-core. This form approximates (by the Thomas-Fernti method) the exact contribution of the corresponding exchange polarization diagrams of the Rayleigh-Schrödinger perturbation theory. The potential may be flectively used in ab initio calculations of π-electronic systems typically done in the frozen core approximation.


Physical Chemistry Inorganic Chemistry Perturbation Theory Organic Molecule Effective Potential 
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Copyright information

© Plenum Publishing Corporation 1994

Authors and Affiliations

  • A. V. Glushkov

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