Ítem


Diradical character from the local spin analysis

Diradical species are analyzed in light of the local spin analysis. The atomic and diatomic contributions to the overall 〈Ŝ2〉 value are used to detect the diradical character of a number of molecular species mostly in their singlet state, for which no spin density exists. A general procedure for the quantification of diradical character for both singlet and triplet states is achieved by using a recently introduced index that measures the deviation of an actual molecule from an ideal system of perfectly localized spin centers. The index is of general applicability and can be easily determined in equal footing from a multireference or an open-shell single-determinant wave function

Financial help has been furnished by the Spanish MICINN Projects No. CTQ2011-23441/BQU. Financial support from MICINN and the FEDER fund (European Fund for Regional Development) was also provided by grant UNGI08-4E-003. Financial support from the Generalitat de Catalunya (SGR528 and Xarxa de Referencia en Quimica Teorica i Computacional) is also acknowledged. E.R-C. acknowledges support from the Spanish FPU program (Grant No. AP2008-01231) and from the EU under a Marie Curie Career Integration grant (PCI09-GA-2011-294240)

© Physical Chemistry Chemical Physics, 2014, vol. 16, p. 9565-9571

Royal Society of Chemistry

Autor: Ramos-Cordoba, Eloy
Salvador Sedano, Pedro
Data: 2014
Resum: Diradical species are analyzed in light of the local spin analysis. The atomic and diatomic contributions to the overall 〈Ŝ2〉 value are used to detect the diradical character of a number of molecular species mostly in their singlet state, for which no spin density exists. A general procedure for the quantification of diradical character for both singlet and triplet states is achieved by using a recently introduced index that measures the deviation of an actual molecule from an ideal system of perfectly localized spin centers. The index is of general applicability and can be easily determined in equal footing from a multireference or an open-shell single-determinant wave function
Financial help has been furnished by the Spanish MICINN Projects No. CTQ2011-23441/BQU. Financial support from MICINN and the FEDER fund (European Fund for Regional Development) was also provided by grant UNGI08-4E-003. Financial support from the Generalitat de Catalunya (SGR528 and Xarxa de Referencia en Quimica Teorica i Computacional) is also acknowledged. E.R-C. acknowledges support from the Spanish FPU program (Grant No. AP2008-01231) and from the EU under a Marie Curie Career Integration grant (PCI09-GA-2011-294240)
Format: application/pdf
ISSN: 1463-9076 (versió paper)
1463-9084 (versió electrònica)
Accés al document: http://hdl.handle.net/10256/9323
Llenguatge: eng
Editor: Royal Society of Chemistry
Col·lecció: MICINN/PN 2012-2014/CTQ2011-23441
AGAUR/2009-2014/2009 SGR-528
Versió preprint del document publicat a: http://dx.doi.org/10.1039/C4CP00939H
Articles publicats (D-Q)
info:eu-repo/grantAgreement/EC/FP7/294240
És part de: © Physical Chemistry Chemical Physics, 2014, vol. 16, p. 9565-9571
Drets: Tots els drets reservats
Matèria: Fisicoquímica
Chemistry, Physical and theorical
Títol: Diradical character from the local spin analysis
Tipus: info:eu-repo/semantics/article
Repositori: DUGiDocs

Matèries

Autors