Microsolvation effects on the À* À electronic transitions in simple aromatic chromophores: The role of the Slater-type Gaussian orbitals in the complete active space self-consistent field approach (Articolo in rivista)

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  • Microsolvation effects on the À* À electronic transitions in simple aromatic chromophores: The role of the Slater-type Gaussian orbitals in the complete active space self-consistent field approach (Articolo in rivista) (literal)
Anno
  • 2006-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1063/1.2347712 (literal)
Alternative label
  • Satta M., Sanna N., Giardini A., Speranza M. (2006)
    Microsolvation effects on the À* À electronic transitions in simple aromatic chromophores: The role of the Slater-type Gaussian orbitals in the complete active space self-consistent field approach
    in The Journal of chemical physics
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Satta M., Sanna N., Giardini A., Speranza M. (literal)
Pagina inizio
  • 094101 (literal)
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  • 125 (literal)
Rivista
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  • fasc. (9). American Institute of Physics (AIP). (literal)
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  • 8 (literal)
Note
  • Scopu (literal)
  • ISI Web of Science (WOS) (literal)
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  • 1) Istituto dei Sistemi Complessi, Consiglio Nazionale delle Ricerche, Via dei Taurini 19, 00185 Roma, Italy 2) Consorzio Interuniversitario per le Applicazioni di Supercalcolo Per Universitàe Ricerca, Via dei Tizii 6B, 00185 Roma, Italy 3) Dipartimento di Chimica, Università degli Studi di Roma “La Sapienza,” Piazzale Aldo Moro 5, 00185 Roma, Italy 4) Dipartimento di Studi di Chimica, Università degli Studi di Roma “La Sapienza,” Piazzale Aldo Moro 5, 00185 Roma, Italy and Tecnologia delle Sostanze Biologicamente Attive, Università degli Studi di Roma “La Sapienza,” Piazzale Aldo Moro 5, 00185 Roma, Italy (literal)
Titolo
  • Microsolvation effects on the À* À electronic transitions in simple aromatic chromophores: The role of the Slater-type Gaussian orbitals in the complete active space self-consistent field approach (literal)
Abstract
  • One of the most studied feature of aromatic molecular clusters in the gas phase is the shift of the ?*  ? electronic transitions between the bare aromatic chromophore and its clusters. In the present ab initio complete active space self-consistent field study the coupling of the basis set superposition error and counterpoise procedure and a combination of Pople- and Slater-type Gaussian basis sets has been proven to reproduce quantitatively the gas-phase experimental shifts. The quantal results are here analyzed with respect to the electrostatic and polarization forces and electron density differences, and connected with the sign of the shifts of the electronic transitions. (literal)
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