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Topological analysis of valence electron charge distributions from semiempirical and ab initio methods
Author(s) -
HÔ Minhhuy,
Schmider Hartmut,
Edgecombe Kenneth E.,
Smith Vedene H.
Publication year - 1994
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.560520822
Subject(s) - wave function , diatomic molecule , ab initio , charge density , chemistry , atomic orbital , topological quantum number , valence (chemistry) , charge (physics) , molecule , molecular orbital , computational chemistry , topology (electrical circuits) , atomic physics , electron , physics , quantum mechanics , mathematics , combinatorics
Topological properties of the charge density \documentclass{article}\pagestyle{empty}\begin{document}$ \rho (\vec r) $\end{document} of a series of diatomic molecules, as well as ethane, ethene, and acetylene are calculated at the Hartree–Fock level employing various basis sets, and by the AM 1 method. The effect of the core orbitals on the bonding regions in these molecules is examined. The results help to evaluate the utility of AM 1 wavefunctions for analyzing the topological properties of the charge density. © 1994 John Wiley & Sons, Inc.