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Geometrically faithful homeomorphisms between the electron density and the bare nuclear potential
Author(s) -
Popelier Paul L. A.,
Brémond Éric A. G.
Publication year - 2009
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.22215
Subject(s) - topology (electrical circuits) , chemistry , molecule , atoms in molecules , van der waals force , electron localization function , electron , computational chemistry , chemical physics , physics , quantum mechanics , combinatorics , mathematics , organic chemistry
The topology of the nuclear potential, V nuc (r), of just over 130 molecules and molecular complexes is investigated and compared with the topology of the electron density ρ(r). As nuclear positions are kept fixed in this comparison, this work screens for geometrically faithful homeomorphisms between ρ(r) and V nuc (r). In this set of molecules spanning simple inorganic moieties, strained (and cyclic) hydrocarbons, (fused) aromatics, boranes, van der Waals complexes, water clusters, and a few biomolecules, about 70% of the systems show this homeomorphism. A simple analytical formula is derived, expressing the position of a (3,−1) critical point in any diatomic as a function of the participating atomic numbers. The topology of V nuc (r) at one location of a molecule can sensitively depend on the presence or absence of a substituent far away from this location. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009