THEORETICAL INVESTIGATION OF PHOTOELECTRON SPECTRA OF FURAN, PYRROLE, THIOPHENE, AND SELENOLE

Authors

  • А. Б. Трофимов Irkutsk State University, Irkutsk 664003 A. E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences, Irkutsk 664033
  • И. Л. Зайцева Irkutsk State University, Irkutsk 664003 East-Siberian Institute of the Russian Ministry of Internal Affairs, Irkutsk 664074
  • Т. Э. Московская Irkutsk State University, Irkutsk 664003
  • Н. М. Витковская Irkutsk State University, Irkutsk 664003

DOI:

https://doi.org/10.1007/7201

Keywords:

pyrrole, selenophene, thiophene, furan, ionization, Green's function method, nonempirical quantum-chemical calculations, photoelectron spectra

Abstract

The ionization spectra of furan, pyrrole, thiophene, and selenophene have been calculated within the framework of the nonempirical quantum-chemical method with the Green's one-particle function in the approximation of the third order algebraic diagram construction [ADC(3)]. The calculated energies and the intensity of vertical transitions pertaining  to the ionization of outer and inner shells are compared with the newest experimental data.  The good agreement of theoretical and experimental results enabled a detailed assignment and interpretation of the observed photoelectron spectra to be carried out. Problems of disturbing the picture of orbital ionization are considered; the mechanism of formation of low-lying photoelectron satellites is explained. Certain general rules and trends of the behavior of the spectra of the systems studied are considered.

How to Cite
Trofimov, A. B.; Zaitseva, I. L.; Moskovskaya, T. E.; Vitkovskaya, N. M.  Chem. Heterocycl. Compd. 2008, 44, 1101. [Khim. Geterotsikl. Soedin. 2008, 1366.]

For this article in the English edition see DOI 10.1007/s10593-008-0159-5


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Published

2022-11-24

Issue

No. 9 (2008)

Section

Original Papers