Structural and electronic properties of ajoene molecule

2003-08-01
Erkoç, Şakir
Sumer, S
Erkoc, F
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.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

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Citation Formats
Ş. Erkoç, S. Sumer, and F. Erkoc, “Structural and electronic properties of ajoene molecule,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 271–276, 2003, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/57418.