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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)

  • Photo of P. Limão-Vieira

    P. Limão-Vieira

    • Universidade NOVA de Lisboa, Laboratório de Colisões Atómicas e Moleculares, CEFITEC, Departamento de Física, Faculdade de Ciências e Tecnologia,
  • Photo of D. Duflot

    D. Duflot

    • Univ. Lille Physique des Lasers Atomes et Molécules
  • Photo of F. Ferreira

    F. Ferreira

    • Universidade NOVA de Lisboa, Laboratório de Colisões Atómicas e Moleculares, CEFITEC, Departamento de Física, Faculdade de Ciências e Tecnologia,
  • Photo of E. Lange

    E. Lange

    • Universidade NOVA de Lisboa, Laboratório de Colisões Atómicas e Moleculares, CEFITEC, Departamento de Física, Faculdade de Ciências e Tecnologia,
  • Photo of N. C. Jones

    N. C. Jones

    • Aarhus University ISA
  • Photo of S. Hoffmann

    S. Hoffmann

    • Aarhus University ISA
  • Photo of dr hab. inż. Małgorzata Śmiałek-Telega

    Małgorzata Śmiałek-Telega dr hab. inż.

  • Photo of D. Jones

    D. Jones

    • Flinders University School of Chemical and Physical Sciences
  • Photo of M. Brunger

    M. Brunger

    • Flinders University School of Chemical and Physical Sciences

Cite as

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DOI:
Digital Object Identifier (open in new tab) 10.1063/1.4955334
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Copyright (2016 American Institute of Physics)

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Details

Category:
Articles
Type:
artykuł w czasopiśmie wyróżnionym w JCR
Published in:
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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