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Energy functional of the axial marginal densit in linear molecules

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Abstract

The axial marginal density is defined as a projection of the three-dimensional electron density onto the symmetry axis in a linear molecule, and represents essential features of the bonding characteristics of that system. Based on the local scaling method, a theory is presented for the direct and variational determination of the axial marginal density. Illustrative applications are presented for the ground 1sog state of the H +2 molecule, and simple yet sufficiently accurate marginal densities are reported.

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Authors and Affiliations

  1. Department of Applied Chemistry, Muroran Institute of Technology, 050, Muroran, Hokkaido, Japan

    Toshikatsu Koga

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  1. Toshikatsu Koga
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Koga, T. Energy functional of the axial marginal densit in linear molecules. J Math Chem 14, 207–217 (1993). https://doi.org/10.1007/BF01164467

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  • DOI: https://doi.org/10.1007/BF01164467

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