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Quantitative analysis of molecular surfaces: areas, volumes, electrostatic potentials and average local ionization energies

✍ Scribed by Felipe A. Bulat; Alejandro Toro-Labbé; Tore Brinck; Jane S. Murray; Peter Politzer


Publisher
Springer-Verlag
Year
2010
Tongue
English
Weight
969 KB
Volume
16
Category
Article
ISSN
1610-2940

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We investigated whether an average local ionization energy defined within the framework of Hartree᎐Fock theory is physically meaningful in Kohn᎐Sham density functional theory, in view of the uncertainty in relating the latter orbital energies to electronic ionization energies. In a preliminary study