Correcting the atomic highest occupied orbital energy within an hybrid density functional model

• P FUENTEALBA ^[1] ; O REYES ^[1]
  1. [1] Universidad de Chile

     Universidad de Chile

     Santiago, Chile

     
• Localización: Journal of the Chilean Chemical Society (Boletín de la Sociedad Chilena de Química), ISSN-e 0717-6309, ISSN 0366-1644, Vol. 48, Nº. 4, 2003, págs. 115-118
• Idioma: inglés
• Enlaces
  • Texto completo
• Resumen

  • 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