Theoretical and Experimental Photoelectron Spectroscopy Characterization of the Ground State of Thymine Cation

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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Author(s)

  • Youssef Majdi
  • Majdi Hochlaf
  • Yi Pan
  • Lionel Poisson
  • Gustavo A. Garcia
  • Laurent Nahon
  • Muneerah Mogren Al-Mogren
  • Martin Schwell

Detail(s)

Original languageEnglish
Pages (from-to)5951-5958
Journal / PublicationJournal of Physical Chemistry A
Volume119
Issue number23
Online published12 Jan 2015
Publication statusPublished - 11 Jun 2015

Abstract

We report on the vibronic structure of the ground state X2A' of the thymine cation, which has been measured using a threshold photoelectron photoion coincidence technique and vacuum ultraviolet synchrotron radiation. The threshold photoelectron spectrum, recorded over ∼0.7 eV above the ionization potential (i.e., covering the whole ground state of the cation) shows rich vibrational structure that has been assigned with the help of calculated anharmonic modes of the ground electronic cation state at the PBE0/aug-cc-pVDZ level of theory. The adiabatic ionization energy has been experimentally determined as AIE = 8.913 ± 0.005 eV, in very good agreement with previous high resolution results. The corresponding theoretical value of AIE = 8.917 eV has been calculated in this work with the explicitly correlated method/basis set (R)CCSD(T)-F12/cc-pVTZ-F12, which validates the theoretical approach and benchmarks its accuracy for future studies of medium-sized biological molecules.

Citation Format(s)

Theoretical and Experimental Photoelectron Spectroscopy Characterization of the Ground State of Thymine Cation. / Majdi, Youssef; Hochlaf, Majdi; Pan, Yi; Lau, Kai-Chung; Poisson, Lionel; Garcia, Gustavo A.; Nahon, Laurent; Al-Mogren, Muneerah Mogren; Schwell, Martin.

In: Journal of Physical Chemistry A, Vol. 119, No. 23, 11.06.2015, p. 5951-5958.

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review