Export to BibTeX Export to EndNoteThe decay from the dark nπ* excited state in uracil: An integrated CASPT2/CASSCF and PCM/TD-DFT study in the gas phase and in water (47 views)
Mercier Y, Santoro F, Reguero M, Improta R
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2008 Sep 4; 112(35): 10769-10772.
Abstract
By integrating the results of MS-CASPT2/CASSCF and TD-PBEO 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-nπ) exists between the spectroscopic π/π* excited state (Sπ) and a dark n/π* 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 Cl-nπ is rather small. After thermalization in Sn-min, the system can thus recross Cl-nπ and then quickly proceed on the Sπ barrierless path toward the conical intersection with the ground state. © 2008 American Chemical Society.
Affiliations ▼
*** IBB - CNR Affiliation
Department de Química Física i Inorgànica, Universitat Rovira i Virgili, Marcel.lí Domingo, s/n-Campus Sescelades, 43007 Tarragona, Spain
Istituto per i Processi Chimico-Fisici, CNR, Area della Ricerca Del CNR, Via Moruzzi 1, I-56124 Pisa, Italy
Dipartimento di Chimica, Università Federico II, Via Cintia, I-80126 Napoli, Italy
Department de Qu mica F sica i Inorg nica, Universitat Rovira i Virgili, Marcel. l Domingo, s/n-Campus Sescelades, 43007 Tarragona, Spain |
Details ▼
Impact factor: 3.377, 5-year impact factor: 3.527
Paper type: Journal Article,
Keywords: Chlorine Compounds, Diamond Films, Energy Gap, Excited States, Gallium Alloys, Ground State, Hydrogen, Hydrogen Bonds, Intersections, Mechanisms, Nonmetals, Solids, Conical Intersections, Dark States, Decay Mechanisms, Dft Study, Gas-Phase, High Energies, Hydrogen Bondings, Thermalization, Tin Alloys, Uracil, Water, Article, Chemistry, Electron, Quantum Theory, Surface Property, Surface Properties,
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-52349098054&partnerID=40&md5=c138a80b0a285be6b7668093704f332e |
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