Calculation of the vibrational spectra of arsenic sulfide clusters

F. Billes, V. Mitsa, I. Fejes, N. Mateleshko, I. Fejsa

Research output: Contribution to journalArticle

26 Citations (Scopus)

Abstract

The aim of our work is the investigation and modeling of arsenic sulfide glasses. In the frame of this program the structures and the vibrational frequencies of some fundamental arsenic sulfides clusters were calculated applying the ab initio Hartree-Fock method with LANL2DZ basis set. Two structures were supposed with two arsenic atoms: a non-branching one (As2S3) and a double pyramid (As2S5) others are an extended pyramid (As4S6) and an extended double pyramid (As6S9). The calculated structures were compared and analyzed. The calculated fundamental frequencies were compared with the experimental far infrared (400-30 cm-1) spectra of different types of arsenic sulfides. These were amorphous and crystalline arsenic sulfides and a deposited amorphous arsenic sulfide film. The calculated spectra are in good accordance with the experimental ones. It was concluded based on the far infrared spectra that possibly the two larger clusters take important role in the structure of arsenic sulfide glasses and films.

Original languageEnglish
Pages (from-to)109-115
Number of pages7
JournalJournal of Molecular Structure
Volume513
Issue number1-3
DOIs
Publication statusPublished - Dec 7 1999

Keywords

  • Arsenic sulfide clusters
  • Quantum chemical calculations
  • Vibrational spectra

ASJC Scopus subject areas

  • Analytical Chemistry
  • Spectroscopy
  • Organic Chemistry
  • Inorganic Chemistry

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