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Quantum-classical effective-modes dynamics of the ππ * → nπ* decay in 9H-adenine. A quadratic vibronic coupling model (51 views)

Picconi D, Avila Ferrer FJ, Improta R, Lami A, Santoro F

Faraday Discuss (ISSN: 1359-6640), 2013; 163: 223-242.

Abstract
We present mixed quantum-classical simulation of the internal conversion between the lowest energy ππ* (SLa) and nπ* (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 ≈75% 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. © 2013 The Royal Society of Chemistry.

Affiliations ▼
*** IBB - CNR Affiliation

Scuola Normale Superiore di Pisa, Piazza dei Cavalieri 7, I-56126 Pisa, Italy

Technische Universität München, Lehrstuhl für Theoretische Chemie, Lichtenbergstraße 4, D-85747 Garching, Germany

CNR-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

University of Málaga, Physical Chemistry, Faculty of Science, Málaga 29071, Spain

University of M laga, Physical Chemistry, Faculty of Science, M laga 29071, Spain

Details ▼
Impact factor: 4.194, 5-year impact factor: 4.193

Paper type: Journal Article,

Keywords: Adenine, Article, Chemical Model, Chemistry, Molecular Dynamics, Molecular Dynamics Simulation,

Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-84881110392&partnerID=40&md5=2e9d2340e611a739851d8b209eba73e7

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* The interplay between neutral exciton and charge transfer states in single-strand polyadenine: A quantum dynamical investigation (67 views)
Santoro F, Improta R, Avila Ferrer FJ, Segado M, Lami A
Photochem Photobiol Sci (ISSN: 1474-905x), 2013; 12(8): 1527-1543.

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* Influence of base stacking on excited-state behavior of polyadenine in water, based on time-dependent density functional calculations (37 views)
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Proc Natl Acad Sci U S A (ISSN: 0027-8424, 1091-6490, 0027-8424print), 2007; 104(24): 9931-9936.

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2 Records (2 excluding Abstracts and Conferences).
Total impact factor: 12.537 (12.537 excluding Abstracts and Conferences).
Total 5-year impact factor: 13.162 (13.162 excluding Abstracts and Conferences).



Your bibliography query: (([btitle, keywords, abstract] ADENINE AND [btitle, keywords, abstract] ARTICLE AND [btitle, keywords, abstract] CHEMICAL AND [btitle, keywords, abstract] MODEL AND [btitle, keywords, abstract] CHEMISTRY AND [btitle, keywords, abstract] MOLECULAR AND [btitle, keywords, abstract] DYNAMICS)) AND NOT [id] = 10627



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