STRUCTURAL STABILITY AND ENERGETICS OF SULFUR MICROCLUSTERS - AN MNDO CALCULATION

YILMAZ H., ERKOC S.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.77, ss.63-76, 1991 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 77
  • Basım Tarihi: 1991
  • Doi Numarası: 10.1016/0166-1280(91)85204-k
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.63-76
  • Orta Doğu Teknik Üniversitesi Adresli: Hayır

Özet

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.