A theoretical study of the effect on the vibrational spectrum of the stepwise sulfur by selenium substitution in arsenic pentasulfide

I. Fejes, F. Billes, V. Mitsa

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4 Citations (Scopus)


This work deals with the theoretical investigation of the vibrational spectra of the AS2S(5-χ)Se(χ) (from χ = 0 to χ = 5 modes of glassy alloys) type compounds. Molecular geometries and vibrational spectra of all their conformers were calculated quantum chemically. Normal coordinate analysis was carried out for all these molecules. The results show the very characteristic positions of the central As-S and As-Se stretching frequencies. Besides, with increasing χ all the normal modes become more and more characteristic, i.e. group frequencies. As expected, with increasing Se content the frequencies of the normal modes shifted to lower ones. (C) 2000 Elsevier Science B.V.

Original languageEnglish
Pages (from-to)407-414
Number of pages8
JournalJournal of Molecular Structure: THEOCHEM
Issue number1-3
Publication statusPublished - Oct 23 2000



  • Arsenic pentaselenide
  • Arsenic pentasulfide
  • Glassy alloys
  • Vibrational spectra

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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