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Revisiting the foundations of the quantum theory of atoms in molecules: Toward a rigorous definition of topological atoms
Author(s) -
Nasertayoob Payam,
Shahbazian Shant
Publication year - 2008
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.21864
Subject(s) - atoms in molecules , context (archaeology) , quantum , uniqueness , topology (electrical circuits) , physics , theoretical physics , quantum mechanics , molecule , mathematics , combinatorics , paleontology , mathematical analysis , biology
An explicit classification of consistent variational constraints within the context of the “quantum theory of proper open subsystems” as well as the “quantum theory of atoms in molecules” (QTAIM) it presented. It is demonstrated that the general variational procedure is not sensitive enough to discriminate between different mathematically consistent variational conditions. The uniqueness of the regional kinetic energy is employed to derive the net zero‐flux condition and the regions satisfying this condition are named as quantum divided basins . A modified form of the local zero‐flux is proposed in order to define topological atoms within the context of the orthodox QTAIM. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009