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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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Authors (9)
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P. Limão-Vieira
- Universidade NOVA de Lisboa, Laboratório de Colisões Atómicas e Moleculares, CEFITEC, Departamento de Física, Faculdade de Ciências e Tecnologia,
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D. Duflot
- Univ. Lille Physique des Lasers Atomes et Molécules
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F. Ferreira
- Universidade NOVA de Lisboa, Laboratório de Colisões Atómicas e Moleculares, CEFITEC, Departamento de Física, Faculdade de Ciências e Tecnologia,
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E. Lange
- Universidade NOVA de Lisboa, Laboratório de Colisões Atómicas e Moleculares, CEFITEC, Departamento de Física, Faculdade de Ciências e Tecnologia,
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N. C. Jones
- Aarhus University ISA
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S. Hoffmann
- Aarhus University ISA
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D. Jones
- Flinders University School of Chemical and Physical Sciences
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M. Brunger
- Flinders University School of Chemical and Physical Sciences
Cite as
Full text
- Publication version
- Accepted or Published Version
- DOI:
- Digital Object Identifier (open in new tab) 10.1063/1.4955334
- License
- Copyright (2016 American Institute of Physics)
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Details
- Category:
- Articles
- Type:
- artykuł w czasopiśmie wyróżnionym w JCR
- Published in:
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JOURNAL OF CHEMICAL PHYSICS
no. 145,
pages 1 - 12,
ISSN: 0021-9606 - Language:
- English
- Publication year:
- 2016
- Bibliographic description:
- Limão-Vieira P., Duflot D., Ferreira F., Lange E., Jones N., Hoffmann S., Śmiałek-Telega M., Jones D., Brunger M.: Valence and lowest Rydberg electronic states of phenol investigated by synchrotron radiation and theoretical methods// JOURNAL OF CHEMICAL PHYSICS. -Vol. 145, (2016), s.1-12
- DOI:
- Digital Object Identifier (open in new tab) 10.1063/1.4955334
- Verified by:
- Gdańsk University of Technology
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