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

Paulo Limao-Vieira; D Duflot; F Ferreira da Silva; E Lange; N Jones; S Hoffmann; M. A. Smialek; Darryl Jones; Michael Brunger

doi:10.1063/1.4955334

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

Paulo Limao-Vieira, D Duflot, F Ferreira da Silva, E Lange, N Jones, S Hoffmann, M. A. Smialek, Darryl Jones, Michael Brunger

Research output: Contribution to journal › Article › peer-review

7 Citations (Scopus)

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^-(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).

Original language	English
Article number	034302
Pages (from-to)	Art: 034302
Number of pages	11
Journal	Journal of Chemical Physics
Volume	145
Issue number	3
DOIs	https://doi.org/10.1063/1.4955334
Publication status	Published - 21 Jul 2016

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title = "Valence and lowest Rydberg electronic states of phenol investigated by synchrotron radiation and theoretical methods",

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-(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).",

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AU - Limao-Vieira, Paulo

AU - Duflot, D

AU - Ferreira da Silva, F

AU - Lange, E

AU - Jones, N

AU - Hoffmann, S

AU - Smialek, M. A.

AU - Jones, Darryl

AU - Brunger, Michael

PY - 2016/7/21

Y1 - 2016/7/21

N2 - 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-(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).

AB - 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-(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).

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JO - Journal of Chemical Physics

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

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