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Topological analysis of electron density distribution taken from a pseudopotential calculation
Author(s) -
Vyboishchikov Sergei F.,
Sierraalta Anibal,
Frenking Gernot
Publication year - 1997
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(199702)18:3<416::aid-jcc11>3.0.co;2-g
Subject(s) - pseudopotential , core electron , electron density , orthogonalization , atomic orbital , valence electron , topology (electrical circuits) , electron , valence (chemistry) , atom (system on chip) , chemistry , core (optical fiber) , atomic physics , molecular physics , physics , quantum mechanics , geometry , mathematics , combinatorics , computer science , optics , embedded system
Theoretical studies of the electron density topology at the bond critical point for some small molecules, Ti, and Mo organometallic complexes were undertaken in order to understand the reason for the failure of the topological analysis of the coreless electron densities obtained from a pseudopotential calculation. We show that the absence of the core electron density is the main reason for such behavior. The erratic behavior of the effective core potentials electron densities can be corrected by adding atomic electron core density obtained from a single‐atom Hartree‐Fock calculation. The effect of orthogonalization of the core orbital with the valence orbitals was also investigated. © 1997 by John Wiley & Sons, Inc.