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Improved upper bounds for the atomic ionization potential
Author(s) -
Angulo J. C.,
Romera E.
Publication year - 1999
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/(sici)1097-461x(1999)71:2<185::aid-qua7>3.0.co;2-#
Subject(s) - ionization , ionization energy , atomic physics , computational chemistry , chemistry , physics , quantum mechanics , ion
Two sets of rigorous upper bounds on the atomic ionization potential are derived from some known inequalities of the classical analysis. The first set of bounds are expressed in terms of radial expectation values of the electron density; they improve previously found bounds of the same kind and converge to the exact ionization potential. The other bounds depend on various atomic density functionals which describe global physical quantities such as the Thomas–Fermi and exchange energies and the Boltzmann–Shannon information entropy. The accuracy of some of the bounds is numerically analyzed within a Hartree–Fock framework. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 71: 185–189, 1999