STRUCTURAL STABILITY AND ENERGETICS OF SULFUR MICROCLUSTERS - AN MNDO CALCULATION

1991-06-20
YILMAZ, H
Erkoç, Şakir
Show full item record
Creative Commons License
This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.
67
views
0
downloads
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.
Physical and Theoretical Chemistry, Biochemistry, Condensed Matter Physics
https://hdl.handle.net/11511/57290
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Department of Physics, Article

Suggestions

Theoretical investigation of hydroxytyrosol and its radicals
Erkoc, F; Keskin, N; Erkoç, Şakir (Elsevier BV, 2003-05-05)
The structural and electronic properties of hydroxytyrosol, its three radical isomers, and its three analogues hydroxytyrosol-dihydroxyl isomers have been investigated theoretically by performing semi-empirical self-consistent field molecular orbital theory calculations. The geometry of the systems have been optimized and the electronic properties have been calculated at the level of AMI method.
Theoretical investigation of quercetin and its radical isomers
Erkoc, E; Erkoc, F; Keskin, N (Elsevier BV, 2003-08-01)
The structural and electronic properties of quercetin and its five radical isomers have been investigated theoretically by performing semi-empirical molecular orbital theory calculations. The geometry of the systems have been optimized and the electronic properties of the systems considered have been calculated by semi-empirical self-consistend-field molecular orbital theory at the level AM1 within UHF formalism in their ground state. Conclusions have been drawn by comparing with experimental results.
Structural and electronic properties of ajoene molecule
Erkoç, Şakir; Sumer, S; Erkoc, F (Elsevier BV, 2003-08-01)
The structural and electronic properties of ajoene molecule have been investigated theoretically by performing semi-empirical molecular orbital theory calculations. The geometry of the system has been optimized and the electronic properties of the system considered has been calculated by semiempirical self-consistent-field molecular orbital theory at the AMI level within RHF formalism in its ground state.
Theoretical investigations of the equol molecule: semi-empirical and density functional theory calculations
Erkoc, F; Yilmazer, M; Erkoç, Şakir (Elsevier BV, 2005-01-14)
The structural and electronic properties of the equol molecule, an estrogenic isoflavone. have been investigated theoretically by performing semi-empirical self-consistent field molecular orbital and density functional theory calculations. The geometry of the system has been optimized at the level of AMI method and the electronic properties have been calculated at the level of B3LYP functional.
Quantum chemical investigation of thalidomide molecule
Erkoç, Şakir; Erkoc, F (Elsevier BV, 2005-04-14)
The structural and electronic properties of the thalidomide molecule have been investigated theoretically by performing semi-empirical molecular orbital (AM1) and density functional theory calculations. The geometry of the molecule has been optimized by AM1 method and the electronic properties of the molecule have been calculated by density functional theory in its ground state.
Citation Formats
H. YILMAZ and Ş. Erkoç, “STRUCTURAL STABILITY AND ENERGETICS OF SULFUR MICROCLUSTERS - AN MNDO CALCULATION,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 63–76, 1991, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/57290.
METU IIS - Integrated Information Service open@metu.edu.tr