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Local spin analysis and chemical bonding

The electronic structure of main-group diatomic molecules is discussed in the light of local spin analysis. A deep investigation into the origin of local spins and their coupling is presented. It is shown that the presence of significant local spins in bonded molecules flags deviations from the classical bonding prototypes. For the notorious example of the C2 molecule, the local spin analysis indicates that its ground state has all ingredients to be categorized as a diradical. Is C2 a diradical? Local spin analysis is used to discuss the electronic structure of main-group diatomic molecules. The presence of significant local spins in bonded molecules flags deviations from the classical bonding prototypes, that is, the extent of local spin is a measure of the deviation of a bond from perfect covalent character (see figure). The results indicate that the C2 molecule in its ground state has all the ingredients to be categorized as a diradical

Financial help has been furnished by the Spanish MICINN Projects No. CTQ2011-23441/BQU and CTQ2011-23156/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). M. R. is grateful to ETH Zurich and the Swiss National Science Foundation (SNF) for financial support

© Chemistry - A European Journal, 2013, vol. 19, núm. 45, p. 15267-15275

Wiley-VCH Verlag

Autor: Ramos-Cordoba, Eloy
Salvador Sedano, Pedro
Reiher, Markus
Data: 4 novembre 2013
Resum: The electronic structure of main-group diatomic molecules is discussed in the light of local spin analysis. A deep investigation into the origin of local spins and their coupling is presented. It is shown that the presence of significant local spins in bonded molecules flags deviations from the classical bonding prototypes. For the notorious example of the C2 molecule, the local spin analysis indicates that its ground state has all ingredients to be categorized as a diradical. Is C2 a diradical? Local spin analysis is used to discuss the electronic structure of main-group diatomic molecules. The presence of significant local spins in bonded molecules flags deviations from the classical bonding prototypes, that is, the extent of local spin is a measure of the deviation of a bond from perfect covalent character (see figure). The results indicate that the C2 molecule in its ground state has all the ingredients to be categorized as a diradical
Financial help has been furnished by the Spanish MICINN Projects No. CTQ2011-23441/BQU and CTQ2011-23156/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). M. R. is grateful to ETH Zurich and the Swiss National Science Foundation (SNF) for financial support
Format: application/pdf
ISSN: 0947-6539 (versió paper)
1521-3765 (versió electrònica)
Accés al document: http://hdl.handle.net/10256/11419
Llenguatge: eng
Editor: Wiley-VCH Verlag
Col·lecció: MICINN/PN 2012-2014/CTQ2011-23441
MICINN/PN 2012-2014/CTQ2011-23156
AGAUR/2009-2014/2009 SGR-528
Reproducció digital del document publicat a: http://dx.doi.org/10.1002/chem.201300945
Articles publicats (D-Q)
És part de: © Chemistry - A European Journal, 2013, vol. 19, núm. 45, p. 15267-15275
Drets: Tots els drets reservats
Matèria: Química quàntica
Quantum chemistry
Funcions d’ona
Wave functions
Estructura electrònica
Electronic structure
Títol: Local spin analysis and chemical bonding
Tipus: info:eu-repo/semantics/article
Repositori: DUGiDocs

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