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Environmental effects on second order perturbation energy

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Abstract

A perturbative analysis of the selfconsistent reaction field electronic wave function allows for the establishment of a simple formula to describe the variation of the second-order perturbation energy with the solute-solvent coupling parameter. A numerical test is given.

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References

  1. Kestner, N. R., Sinanoğlu, O.: J. Chem. Phys. 38, 1730 (1963)

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  2. Tapia, O., Poulain, E., Sussman, F.: Chem. Phys. Letters 33, 65 (1975)

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  3. Tapia, O., Poulain, E.: Intern. J. Quantum Chem. 11, 473 (1977)

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  5. Tapia, O.: Theoret. Chim. Acta (Berl.) 47, 157–169 (1978)

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Author notes

  1. E. Poulain

    Present address: Chemical Physics Department, The Weizmann Institute of Science, P.O.B. 26, Rehovot, Israël

  2. F. Sussman

    Present address: Quantum Chemistry Group, Uppsala University, Box 518, 75120, Uppsala, Sweden

Authors and Affiliations

  1. Centre de Mécanique Ondulatoire Appliquée, 23, rue du Maroc, F-75019, Paris, France

    O. Tapia, E. Poulain & F. Sussman

Authors
  1. O. Tapia
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  2. E. Poulain
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  3. F. Sussman
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Tapia, O., Poulain, E. & Sussman, F. Environmental effects on second order perturbation energy. Theoret. Chim. Acta 47, 171–174 (1978). https://doi.org/10.1007/BF00547752

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  • DOI: https://doi.org/10.1007/BF00547752

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