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Revisiting the foundations of the quantum theory of atoms in molecules: The subsystem variational procedure and the finite nuclear models

Authors

  • Payam Nasertayoob,

    1. Department of Chemistry, Faculty of Sciences, Shahid Beheshti University, G. C., Evin, P.O. Box 19395-4716, Tehran 19839, Iran
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  • Shant Shahbazian

    Corresponding author
    1. Department of Chemistry, Faculty of Sciences, Shahid Beheshti University, G. C., Evin, P.O. Box 19395-4716, Tehran 19839, Iran
    • Department of Chemistry, Faculty of Sciences, Shahid Beheshti University, G. C., Evin, P.O. Box 19395-4716, Tehran 19839, Iran
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Abstract

The role of finite nuclear models (FNMs) is scrutinized within the context of the quantum theory of atoms in molecules (QTAIMs). It is demonstrated that the newly proposed analytic-algebraic definition of the topological atoms is consistently extendable to the cases where a FNM is employed to construct the molecular hamiltonian. The whole variational procedure is reconsidered, and the insensitivity of final results relative to the employed FNMs is explicitly demonstrated. The analysis once again clearly demonstrates that the analytic-algebraic condition is an independent axiom that must be added to the subsystem variational procedure to construct the QTAIMs. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010

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