STRUCTURAL STABILITY AND ENERGETICS OF SULFUR MICROCLUSTERS - AN MNDO CALCULATION

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YILMAZ H., ERKOC S.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.77, pp.63-76, 1991 (SCI-Expanded)

• Publication Type: Article / Article
• Volume: 77
• Publication Date: 1991
• Doi Number: 10.1016/0166-1280(91)85204-k
• Journal Name: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
• Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
• Page Numbers: pp.63-76
• Middle East Technical University Affiliated: No

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.