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Treating nuclei in molecules with quantum mechanical respect

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Abstract

An examination is made of how nuclear motion ought to be considered in solutions to the eigenvalue problem for the full Coulomb Hamiltonian and the role played by the usual clamped-nuclei electronic Hamiltonian in the construction of such solutions.

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Authors and Affiliations

  1. Spectroscopy, Quantum Chemistry and Atmospheric Remote Sensing (SQUARES), Université Libre de Bruxelles, 1050, Bruxelles, Belgium

    Brian Sutcliffe

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  1. Brian Sutcliffe
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Correspondence to Brian Sutcliffe.

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Published as part of the special collection of articles “Festschrift in honour of Prof. Ramon Carbó-Dorca”.

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Sutcliffe, B. Treating nuclei in molecules with quantum mechanical respect. Theor Chem Acc 140, 23 (2021). https://doi.org/10.1007/s00214-021-02722-3

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