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Non‐born–oppenheimer nuclear and electronic densities for a hooke‐coulomb model for a four‐particle system
Author(s) -
Becerra Marcos,
Posligua Víctor,
Ludeña Eduardo V.
Publication year - 2012
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.24368
Subject(s) - born–oppenheimer approximation , natural bond orbital , particle (ecology) , coulomb , physics , particle system , topology (electrical circuits) , electron , atomic physics , chemistry , quantum mechanics , density functional theory , molecule , oceanography , mathematics , combinatorics , computer science , operating system , geology
Based on the exact solutions for a non‐Born–Oppenheimer (nBO) Hooke‐Coulomb model for a four‐particle system (J. Chem. Phys. 2005, 123, 024102), we present here nBO nuclear and electron one‐particle densities for this system. We examine the effect on the topology of the one‐particle densities that arises from the selection of different reference points for the densities. In addition, we analyze the behavior of these densities as a function of the mass ratio between light and heavy particles. We conclude from these results that molecular structure is not univocally related to the topology of the one‐particle densities in a nBO regime. © 2012 Wiley Periodicals, Inc.