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

Fuentealba P.; Reyes O.

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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Título según WOS: Correcting the atomic highest occupied orbital energy within an hybrid density functional model
Título según SCIELO: CORRECTING THE ATOMIC HIGHEST OCCUPIED ORBITAL ENERGY WITHIN AN HYBRID DENSITY FUNCTIONAL MODEL
Título de la Revista: Journal of the Chilean Chemical Society
Volumen: 48
Número: 4
Editorial: SOC CHILENA QUIMICA
Fecha de publicación: 2003
Página de inicio: 115
Página final: 118
Idioma: English
DOI:

10.4067/S0717-97072003000400018

Notas: ISI, SCIELO