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Unexpected expectation values for latent molecular properties

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Abstract

Latent molecular properties are not exhibited by the given molecular structure but are reproducibly exhibited by the same molecule in a different electronic state or if some molecular interactions have taken place. A consequence of the Holographic Electron Density Theorem, as applied to latent properties, provides a framework that allows an extension of the expectation value formalism, leading to “unexpected” expectation value expressions for latent properties. Connections of special cases of this approach to earlier density matrix extrapolation methods are pointed out.

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Authors and Affiliations

  1. Scientific Modeling and Simulation Laboratory (SMSL), Departments of Chemistry, Physics and Physical Oceanography, Memorial University of Newfoundland, 283 Prince Philip Drive, St. John’s, NL, A1B 3X7, Canada

    Paul G. Mezey

  2. Institute of Chemistry, Eotvos University of Budapest, Budapest, Hungary

    Paul G. Mezey

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  1. Paul G. Mezey
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Correspondence to Paul G. Mezey.

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Mezey, P.G. Unexpected expectation values for latent molecular properties. J Math Chem 50, 843–849 (2012). https://doi.org/10.1007/s10910-011-9928-y

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  • DOI: https://doi.org/10.1007/s10910-011-9928-y

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