STRUCTURAL STABILITY AND ENERGETICS OF SULFUR MICROCLUSTERS - AN MNDO CALCULATION


YILMAZ H., ERKOC S.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.77, pp.63-76, 1991 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 77
  • Publication Date: 1991
  • Doi Number: 10.1016/0166-1280(91)85204-k
  • Title of Journal : JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Page Numbers: pp.63-76

Abstract

The structural stability and energetics of sulphur microclusters of 2-13 atoms were studied. The semiempirical MNDO method was used to calculate the lowest lying triplet state of S2 and the singlet states of S3-S13. The binding energy and ionization potentials of these clusters were calculated. The results agree qualitatively with the available data.