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

Álvaro Vázquez-Mayagoitia; Rubicelia Vargas; Jeffrey A. Nichols; Patricio Fuentealba; Jorge Garza

doi:10.1016/j.cplett.2005.11.075

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

Álvaro Vázquez-Mayagoitia, Rubicelia Vargas, Jeffrey A. Nichols, Patricio Fuentealba, Jorge Garza

Emerging Cyber Systems Research

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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.

Original language	English
Pages (from-to)	207-212
Number of pages	6
Journal	Chemical Physics Letters
Volume	419
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2005.11.075
State	Published - Feb 15 2006

Funding

Financial support for A.V.M was provided by CONACYT, México, through the scholarship 179850, respectively. The Millennium Nucleus for Applied Quantum Mechanics project P02-004-F, and FONDECYT Grants 1050294 and 7010649 supported part of this work.

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10.1016/j.cplett.2005.11.075

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

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.",

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AU - Vázquez-Mayagoitia, Álvaro

AU - Vargas, Rubicelia

AU - Nichols, Jeffrey A.

AU - Fuentealba, Patricio

AU - Garza, Jorge

PY - 2006/2/15

Y1 - 2006/2/15

N2 - 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.

AB - 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.

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-3

ER -

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

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