Quantum mechanical modeling of the 2-biphenylmethanol molecule

Lev M. Babkov; Jan Baran; Nadejda A. Davydova; Pavel M. Elkin; Jan I. Kukielski; Kirill E. Uspensky

doi:10.1117/12.578924

13 July 2004 Quantum mechanical modeling of the 2-biphenylmethanol molecule

Lev M. Babkov, Jan Baran, Nadejda A. Davydova, Pavel M. Elkin, Jan I. Kukielski, Kirill E. Uspensky

Proceedings Volume 5476, Saratov Fall Meeting 2003: Laser Physics and Photonics, Spectroscopy, and Molecular Modeling IV; (2004) https://doi.org/10.1117/12.578924
Event: Saratov Fall Meeting 2003, 2003, Saratov, Russian Federation

Abstract

The quantum mechanical investigation of 2-biphenylmethanol molecule is represented in this work. The calculations of the structure and IR absorption spectra have been carried out using B3LYP method and 6-31G (d) basis set. Two conformers of the molecule were found and then they were compared with the structure calculated by LEV-100.

Citation Download Citation

Lev M. Babkov, Jan Baran, Nadejda A. Davydova, Pavel M. Elkin, Jan I. Kukielski, and Kirill E. Uspensky "Quantum mechanical modeling of the 2-biphenylmethanol molecule", Proc. SPIE 5476, Saratov Fall Meeting 2003: Laser Physics and Photonics, Spectroscopy, and Molecular Modeling IV, (13 July 2004); https://doi.org/10.1117/12.578924

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