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Revisiting the foundations of the quantum theory of atoms in molecules: The subsystem variational procedure and the finite nuclear models
Author(s) -
Nasertayoob Payam,
Shahbazian Shant
Publication year - 2010
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22193
Subject(s) - hamiltonian (control theory) , axiom , algebraic number , quantum , construct (python library) , context (archaeology) , mathematics , theoretical physics , quantum mechanics , physics , algebra over a field , pure mathematics , computer science , mathematical analysis , mathematical optimization , geometry , paleontology , biology , programming language
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