Valence and lowest Rydberg electronic states of phenol investigated by synchrotron radiation and theoretical methods

Limao-Vieira, P.; Duflot, Denis; Silva, F. Ferreira da; Lange, E.; Jones, Nycola C.; Hoffmann, Soren Vronning; Smialek, M. A.; Jones, Darryl B.; Brunger, Michael J.

doi:https://doi.org/10.1063/1.4955334

Utilize este identificador para referenciar este registo: http://hdl.handle.net/10362/36345

Título:	Valence and lowest Rydberg electronic states of phenol investigated by synchrotron radiation and theoretical methods
Autor:	Limao-Vieira, P. Duflot, Denis Silva, F. Ferreira da Lange, E. Jones, Nycola C. Hoffmann, Soren Vronning Smialek, M. A. Jones, Darryl B. Brunger, Michael J.
Palavras-chave:	ABSORPTION CROSS-SECTIONS GAUSSIAN-BASIS SETS MONOSUBSTITUTED BENZENES VUV PHOTOABSORPTION AB-INITIO; UV SPECTROSCOPY SPECTRA PHOTODISSOCIATION HYDROCARBONS
Data:	21-Jul-2016
Resumo:	We present the experimental high-resolution vacuum ultraviolet (VUV) photoabsorption spectra of phenol covering for the first time the full 4.3-10.8 eV energy-range, with absolute cross sections determined. Theoretical calculations on the vertical excitation energies and oscillator strengths were performed using time-dependent density functional theory and the equation-of-motion coupled cluster method restricted to single and double excitations level. These have been used in the assignment of valence and Rydberg transitions of the phenol molecule. The VUV spectrum reveals several new features not previously reported in the literature, with particular reference to the 6.401 eV transition, which is here assigned to the 3s sigma/sigma*(OH)
Descrição:	P.L.V. and F.F.S. acknowledge the Portuguese National Funding Agency FCT-MCTES through Grant Nos. UID/FIS/00068/2013 and IF-FCT IF/00380/2014. E.L. acknowledges the Brazilian Agency Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPq) and the Science Without Borders Programme for opportunities to study abroad. D.D. acknowledges support from the CaPPA project (Chemical and Physical Properties of the Atmosphere), funded by the French National Research Agency (ANR) through the PIA (Programme d'Investissement d'Avenir) under Contract No. ANR-10-LABX-005 and by the Regional Council "Nord-Pas de Calais" and the "European Funds for Regional Economic Development" (FEDER). M.A.S. would like to acknowledge the Visiting Research Fellow position at The Open University. This work was performed using HPC resources from GENCI-CINES (Grant No. 2015-088620). The Centre de Ressources Informatiques (CRI) of the Universite of Lille also provided computing time. The authors wish to acknowledge the beam time at the ISA synchrotron at Aarhus University, Denmark. We also acknowledge the financial support provided by the European Community's Seventh Framework Programme (No. FP7/2007-2013) CALIPSO under Grant Agreement No. 312284. M.J.B. acknowledges financial support provided through the Australian Research Council (ARC).
Peer review:	yes
URI:	http://hdl.handle.net/10362/36345
DOI:	https://doi.org/10.1063/1.4955334
ISSN:	0021-9606
Aparece nas colecções:	Home collection (FCT)

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