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Author Limão-Vieira, P. ♦ Ferreira da Silva, F. ♦ Lange, E. ♦ Duflot, D. ♦ Jones, N. C. ♦ Hoffmann, S. V. ♦ Śmiałek, M. A. ♦ Jones, D. B. ♦ Brunger, M. J.
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ♦ CROSS SECTIONS ♦ DENSITY FUNCTIONAL METHOD ♦ EQUATIONS OF MOTION ♦ EV RANGE ♦ FAR ULTRAVIOLET RADIATION ♦ OSCILLATOR STRENGTHS ♦ PHENOL ♦ SYNCHROTRON RADIATION ♦ TIME DEPENDENCE ♦ VALENCE
Abstract 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 3sσ/σ{sup ∗}(OH)←3π(3a″) transition. The measured absolute photoabsorption cross sections have been used to calculate the photolysis lifetime of phenol in the earth’s atmosphere (0–50 km).
ISSN 00219606
Educational Use Research
Learning Resource Type Article
Publisher Date 2016-07-21
Publisher Place United States
Journal Journal of Chemical Physics
Volume Number 145
Issue Number 3


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