Relationship between singlet-triplet excitation energies and the Kohn-Sham orbitals obtained with potentials that exhibit a wrong asymptotic behavior

Vazquez-Mayagoitia, A; Vargas R.; Nichols, JA; Fuentealba P.; Garza, J

Abstract

A linear relationship was found between the singlet-triplet excitation energy and the energy difference presented by the Kohn-Sham frontier molecular orbitals, independently of the used exchange-correlation functional and of the basis set functions quality. The relationship was explored in three different situations: (a) when the number of carbons is increased in an all-trans acetylene family; (b) rotation of the trans-butadiene around the single bond; (c) dissociation process of the molecules H2 and FH. Additionally, it was found a strong relationship between the vertical singlet-triplet excitation energy obtained with the B3LYP and the multiconfiguration-self consistent methods. © 2005 Elsevier B.V. All rights reserved.

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Título según WOS: Relationship between singlet-triplet excitation energies and the Kohn-Sham orbitals obtained with potentials that exhibit a wrong asymptotic behavior
Título según SCOPUS: Relationship between singlet-triplet excitation energies and the Kohn-Sham orbitals obtained with potentials that exhibit a wrong asymptotic behavior
Título de la Revista: CHEMICAL PHYSICS LETTERS
Volumen: 419
Número: 01-mar
Editorial: Elsevier
Fecha de publicación: 2006
Página de inicio: 207
Página final: 212
Idioma: English
URL: http://linkinghub.elsevier.com/retrieve/pii/S0009261405018099
DOI:

10.1016/j.cplett.2005.11.075

Notas: ISI, SCOPUS