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Topological analysis of electron density distribution taken from a pseudopotential calculation

✍ Scribed by Vyboishchikov, Sergei F.; Sierraalta, Anibal; Frenking, Gernot

Publisher: John Wiley and Sons
Year: 1997
Tongue: English
Weight: 295 KB
Volume: 18
Category: Article
ISSN: 0192-8651
DOI: 10.1002/(sici)1096-987x(199702)18:3<416::aid-jcc11>3.0.co;2-g

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✦ Synopsis

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.

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