http://www.cnr.it/ontology/cnr/individuo/prodotto/ID272778

Quantum-classical effective-modes dynamics of the pipi-> npi decay in 9H-adenine. A quadratic vibronic coupling model (Articolo in rivista)

Type

Label

Quantum-classical effective-modes dynamics of the pipi*-> npi* decay in 9H-adenine. A quadratic vibronic coupling model (Articolo in rivista) (literal)

Anno

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

Alternative label

Picconi, David and Avila Ferrer, Francisco Jos'e and Improta, Roberto and Lami, Alessandro and Santoro, Fabrizio (2013)
Quantum-classical effective-modes dynamics of the pipi*-> npi* decay in 9H-adenine. A quadratic vibronic coupling model
in Faraday discussions (Print); Royal Society of Chemistry, Cambridge (Regno Unito)
(literal)

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

Picconi, David and Avila Ferrer, Francisco Jos'e and Improta, Roberto and Lami, Alessandro and Santoro, Fabrizio (literal)

Pagina inizio

Pagina fine

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

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

Rivista

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

aScuola Normale Superiore di Pisa, Piazza dei Cavalieri 7, I-56126 Pisa, Italy bTechnische Universit¨at M¨unchen, Lehrstuhl f¨ur Theoretische Chemie, Lichtenbergstraße 4, D-85747 Garching, Germany cCNR-Consiglio Nazionale delle Ricerche, Istituto di Chimica dei Composti Organo Metallici (ICCOM-CNR), UOS di Pisa, Area della Ricerca, via G. Moruzzi 1, I-56124 Pisa, Italy. E-mail: fabrizio.santoro@iccom.cnr.it dUniversity of M´alaga, Physical Chemistry, Faculty of Science, M´alaga, 29071, Spain eCNR-Consiglio Nazionale delle Ricerche, Istituto di Biostrutture e Bioimmagini (IBB-CNR), Via Mezzocannone 16, I-80134, Napoli, Italy (literal)

Titolo

Quantum-classical effective-modes dynamics of the pipi*-> npi* decay in 9H-adenine. A quadratic vibronic coupling model (literal)

Abstract

We present mixed quantum-classical simulation of the internal conversion between the lowest energy pp* (SLa) and np* (Sn) excited electronic states in adenine in the gas phase, adopting a quadratic vibronic model (QVC), parametrized with the help of PBE0 density functional calculations. Our approach is based on a hierarchical representation of the QVC Hamiltonian and a subsequent treatment of the most relevant coordinates at accurate time-dependent quantum level and of the other 'bath' modes at classical level. We predict an ultrafast transfer (?30 fs) of z75% of the initial population excited on SLa to Sn. Within an adiabatic picture, on the same timescale the wave packet concentrates almost completely on the lowest S1 state, where however it shows a very broad distribution with different characteristics (due to the different 'diabatic' character). It is shown that the proposed methodology offers a practicable route to describe the quantum dynamics of internal conversion processes in large semi-rigid systems. (literal)

Editore