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Non-empirical molecular orbital theory of the electronic structure of molecular crystals

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Abstract

A non-empirical molecular orbital treatment of molecular crystals, based on SCF perturbation theory and matrix partitioning methods is presented.

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Authors and Affiliations

  1. Department of Chemistry, McMaster University, L8S 4M1, Hamilton, Ontario, Canada

    Sèamus F. O'Shea & David P. Santry

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  1. Sèamus F. O'Shea
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  2. David P. Santry
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O'Shea, S.F., Santry, D.P. Non-empirical molecular orbital theory of the electronic structure of molecular crystals. Theoret. Chim. Acta 37, 1–16 (1975). https://doi.org/10.1007/BF00549767

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  • DOI: https://doi.org/10.1007/BF00549767

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