Semiempirical (ZINDO-PCM) approach to predict the radiative and nonradiative decay rates of a molecule close to metal particles (Articolo in rivista)

Type

• Prodotto della ricerca (Classe)
• Articolo in rivista (Classe)

Label

• Semiempirical (ZINDO-PCM) approach to predict the radiative and nonradiative decay rates of a molecule close to metal particles (Articolo in rivista) (literal)

Anno

• 2006-01-01T00:00:00+01:00 (literal)

Alternative label

• Caricato, M; Andreussi, O; Corni, S (2006)
  Semiempirical (ZINDO-PCM) approach to predict the radiative and nonradiative decay rates of a molecule close to metal particles
  in The journal of physical chemistry. B
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• Caricato, M; Andreussi, O; Corni, S (literal)

Pagina inizio

• 16652 (literal)

Pagina fine

• 16659 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

• 110 (literal)

Rivista

• ?The ?journal of physical chemistry. B (Rivista)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo

• 33 (literal)

Note

• ISI Web of Science (WOS) (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

• Scuola Normale Super Pisa, I-56126 Pisa, Italy; INFM, CNR, Natl Res Ctr Nanostruct & Biosyst Surfaces S3, I-41100 Modena, Italy (literal)

Titolo

• Semiempirical (ZINDO-PCM) approach to predict the radiative and nonradiative decay rates of a molecule close to metal particles (literal)

Abstract

• In this work, we present an extension of a model previously proposed (Andreussi et al. J. Chem. Phys. 2004, 121, 10190) to treat the effect of a metal particle on the optical properties of a molecule in solution ( close to such a particle) in the framework of the polarizable continuum model (PCM). This extension concerns the combination of such a model with the semiempirical method Zerner's intermediate neglect of differential overlap (ZINDO), which allows us to treat large size molecular systems, as the ones normally used in the experiments. A refinement of the model is also introduced to take into account the effect of the metal specimen on the absorption process of the molecular system, which affects the probability that a molecule reaches the excited state. Numerical tests are presented to validate the reliability of the ZINDO results with respect to quantum-mechanical DFT methods. Comparisons with experimental results on two different large molecular systems are reported, and the effect of the metal on the absorption process is discussed. (literal)

Prodotto di

• Nanobiosistemi (MD.P06.010.001) (Modulo)

Autore CNR

• STEFANO CORNI (Persona)

Insieme di parole chiave

• Keywords of "Semiempirical (ZINDO-PCM) approach to predict the radiative and nonradiative decay rates of a molecule close to metal particles" (Insieme di parole chiave)

Incoming links:

Autore CNR di

• STEFANO CORNI (Persona)

Prodotto

• Nanobiosistemi (MD.P06.010.001) (Modulo)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi

• ?The ?journal of physical chemistry. B (Rivista)

Insieme di parole chiave di

• Keywords of "Semiempirical (ZINDO-PCM) approach to predict the radiative and nonradiative decay rates of a molecule close to metal particles" (Insieme di parole chiave)