Structural and electronic properties of ajoene molecule

Date

2003-08-01

Author

Erkoç, Şakir
Sumer, S
Erkoc, F

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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.

Subject Keywords

Physical and Theoretical Chemistry, Biochemistry, Condensed Matter Physics

URI

https://hdl.handle.net/11511/57418

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/s0166-1280(03)00259-8

Collections

Department of Physics, Article

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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.