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A self-consistent molecular field theory for aggregates of neutral molecules. I

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Abstract

A self-consistent theory is presented for aggregates of neutral molecules. According to the LCAO Hartree-Fock formalism a set of effective Hartree-Fock equations for molecules in the aggregate is derived. The molecular orbitals of each molecule are to be determined from the effective H-F equation for the molecule in which the interactions between the molecule and the surrounding ones are included as an intermolecular interaction field (molecular field). A self-consistent treatment leads to the molecular orbitals which are self-consistent with the molecular field. By this method, then-molecule problem becomesn times of one-molecule problem.

Zusammenfassung

Eine selbstkonsistente Theorie für Aggregate neutraler Moleküle wird entwickelt. Entsprechend der LCAO-Hartree-Fock-Theorie wird eine Reihe effektiver Hartree-Fock-Gleichungen für die Moleküle des Aggregats abgeleitet. Die Molekülorbitale sind aus den effektiven H-F-Gleichungen eines Moleküls zu bestimmen, wobei die Wechselwirkungen mit den Nachbarmolekülen als intermolekulares Wechselwirkungsfeld (Molekülfeld) berücksichtigt werden. Die Molekülorbitale werden selbstkonsistent bezüglich des Molekülfeldes berechnet. Nach dieser Methode wird dasn-Molekülproblem zumn-fachen Einmolekül-Problem.

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Authors and Affiliations

  1. The Institute for Solid State Physics, The University of Tokyo, Roppongi, Tokyo, Japan

    Koichi Ohno & Hiroo Inokuchi

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  1. Koichi Ohno
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  2. Hiroo Inokuchi
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The authors express to Prof. Y. Harada for useful suggestions.

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Ohno, K., Inokuchi, H. A self-consistent molecular field theory for aggregates of neutral molecules. I. Theoret. Chim. Acta 26, 331–350 (1972). https://doi.org/10.1007/BF01036246

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  • DOI: https://doi.org/10.1007/BF01036246

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