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On the nature of the collective quantum mechanical description of molecular atoms and bonds

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Abstract

A discussion is carried on about how to characterize quantum mechanically chemical bonds within a molecular structure. Molecular atom- and atom pair-bond operators are constructed. Afterwards an atom and bond expectation values (A-BEV) matrix defined using expectation values of these operators. It is furthermore discussed how one can consider the complete sum of the A-BEV matrix as a collective quantum mechanical descriptor of the atoms and bonds attached to a molecular structure.

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Acknowledgments

The author has arrived to the present expectation value description, after having enjoyed many discussions around the nature of the chemical bond, with many people along his career. Moreover, dialogs on this subject have been deeply carried on with Professors N. Allan, P. Ayers, P. Bultinck, D. Cooper, S. Fraga, K. Hirao, S. Huzinaga, J. Karwowski, P. Mezey and R. Ponec. Particularly, chemical bond debates have been especially intense and enjoyable with Professor A. Savin. Therefore, the author wants to transmit his utmost thanks to all of them.

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Authors and Affiliations

  1. Secciò de Química Quàntica i Matemàtica, Centre Europeu de Recerca Teòrica, Universitat de Girona, Girona, Catalonia, 17071, Spain

    Ramon Carbó-Dorca

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  1. Ramon Carbó-Dorca
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Correspondence to Ramon Carbó-Dorca.

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The author declares that the present study has not conflict of interests.

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Carbó-Dorca, R. On the nature of the collective quantum mechanical description of molecular atoms and bonds. J Math Chem 54, 1440–1446 (2016). https://doi.org/10.1007/s10910-016-0629-4

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  • DOI: https://doi.org/10.1007/s10910-016-0629-4

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