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CORRECTING THE ATOMIC HIGHEST OCCUPIED ORBITAL ENERGY WITHIN AN HYBRID DENSITY FUNCTIONAL MODEL

Author
FUENTEALBA,P

REYES,O

Full text
https://scielo.conicyt.cl/scielo.php?script=sci_arttext&pid=S0717-97072003000400018
Abstract
A modification in the parameter fitting of an hybrid functional yields a new functional which is able to improve the atomic highest orbital energy. According to the Janak s theorem it should be equal to the ionization potential. Results for the atoms hydrogen to argon confirms the improvement. The dipole polarizabilities are also improved. We discuss and show that such a modification can not be applied to molecular systems. Further, it is shown that long range interactions can be also improved. As an example, the classical transition barrier of the H + H2 H2 + H reaction has been calculated
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Artes, Arquitectura y UrbanismoCiencias Agrarias, Forestales y VeterinariasCiencias Exactas y NaturalesCiencias SocialesDerechoEconomía y AdministraciónFilosofía y HumanidadesIngenieríaMedicinaMultidisciplinarias
Institutions
Universidad de ChileUniversidad Católica de ChileUniversidad de Santiago de ChileUniversidad de ConcepciónUniversidad Austral de ChileUniversidad Católica de ValparaísoUniversidad del Bio BioUniversidad de ValparaísoUniversidad Católica del Nortemore

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