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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

info:eu-repo/grantAgreement/MICINN//CTQ2011-23441/ES/NUEVOS ENFOQUES PARA EL ESTUDIO COMPUTACIONAL DE BIOMOLECULAS, INTERACCIONES DE ESPIN EN AGREGADOS METALICOS Y SISTEMAS MOLECULARES DE ALMACENAMIENTO DE HIDROGENO/

Wiley-VCH Verlag

Director: Ministerio de Ciencia e Innovación (Espanya)
Generalitat de Catalunya. Agència de Gestió d’Ajuts Universitaris i de Recerca
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
Accés al document: http://hdl.handle.net/10256/11419
Llenguatge: eng
Editor: Wiley-VCH Verlag
Col·lecció: info:eu-repo/semantics/altIdentifier/doi/10.1002/chem.201300945
info:eu-repo/semantics/altIdentifier/issn/0947-6539
info:eu-repo/semantics/altIdentifier/eissn/1521-3765
info:eu-repo/grantAgreement/MICINN//CTQ2011-23156/ES/AVANCES EN CATALISIS Y AROMATICIDAD/
AGAUR/2009-2014/2009 SGR-528
És part de: info:eu-repo/grantAgreement/MICINN//CTQ2011-23441/ES/NUEVOS ENFOQUES PARA EL ESTUDIO COMPUTACIONAL DE BIOMOLECULAS, INTERACCIONES DE ESPIN EN AGREGADOS METALICOS Y SISTEMAS MOLECULARES DE ALMACENAMIENTO DE HIDROGENO/
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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