The Decay from the Dark n/pi* Excited State in Uracil: An Integrated CASPT2/CASSCF and PCM/TD-DFT Study in the Gas Phase and in Water (Articolo in rivista)

Type

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

Label

• The Decay from the Dark n/pi* Excited State in Uracil: An Integrated CASPT2/CASSCF and PCM/TD-DFT Study in the Gas Phase and in Water (Articolo in rivista) (literal)

Anno

• 2008-01-01T00:00:00+01:00 (literal)

Alternative label

• Mercier, Y.; Santoro, F.; Reguero, M.; Improta, R (2008)
  The Decay from the Dark n/pi* Excited State in Uracil: An Integrated CASPT2/CASSCF and PCM/TD-DFT Study in the Gas Phase and in Water
  in The journal of physical chemistry. B
  (literal)

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

• Mercier, Y.; Santoro, F.; Reguero, M.; Improta, R (literal)

Pagina inizio

• 10769 (literal)

Pagina fine

• 10772 (literal)

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• 112 (literal)

Rivista

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

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

• Pubblicazione su rivista internazionale (literal)

Note

• ISI Web of Science (WOS) (literal)

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• Univ Naples Federico II, Dipartimento Chim, I-80126 Naples, Italy 2. Univ Padua, Dipartimento Sci Chim, I-35131 Padua, Italy 3. CNR, Ist Biostruct & Bioimmagini, I-80134 Naples, Italy (literal)

Titolo

• The Decay from the Dark n/pi* Excited State in Uracil: An Integrated CASPT2/CASSCF and PCM/TD-DFT Study in the Gas Phase and in Water (literal)

Abstract

• By integrating the results of MS-CASPT2/CASSCF and TD-PBE0 calculations, we propose a mechanism for the decay of the excited dark state in pyrimidine, fully consistent with all the available experimental results. An effective conical intersection (CI-n?) exists between the spectroscopic ?/?* excited state (S?) and a dark n/?* state (Sn), and a fraction of the population decays to the minimum of Sn (Sn-min). The conical intersection between Sn and the ground-state is not involved in the decay mechanism, because of its high energy gap with respect to Sn-min. On the other hand, especially in hydrogen bonding solvents, the energy gap between Sn-min and CI-n? is rather small. After thermalization in Sn-min, the system can thus recross CI-n? and then quickly proceed on the S? barrierless path toward the conical intersection with the ground state. (literal)

Prodotto di

• Le proprietà magnetiche di radicali di interesse biologico ed ambientale: un approccio multiscala (PM.P07.005.003) (Modulo)
• Institute of biostructure and bioimaging (IBB) (Istituto)

Autore CNR

• ROBERTO IMPROTA (Unità di personale interno)

Incoming links:

Autore CNR di

• ROBERTO IMPROTA (Unità di personale interno)

Prodotto

• Institute of biostructure and bioimaging (IBB) (Istituto)
• Le proprietà magnetiche di radicali di interesse biologico ed ambientale: un approccio multiscala (PM.P07.005.003) (Modulo)

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

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