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Spontaneous and stimulated Raman scattering and infrared spectra of benzil (C 14 H 10 O 2 ) crystal: promoting modes of the stimulated effect, anharmonicity and scaling factors of fundamental vibrations
Author(s) -
Hanuza J.,
Sa̧siadek W.,
Kucharska E.,
Michalski J.,
Ma̧czka M.,
Kaminskii A. A.,
Koronienko A. A.,
Dunina E. B.,
Klapper H.,
Hulliger J.,
Mohmed A. F. A.
Publication year - 2004
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/jrs.1137
Subject(s) - anharmonicity , raman spectroscopy , raman scattering , crystal (programming language) , chemistry , molecular physics , infrared , benzil , molecular vibration , picosecond , spectral line , scaling , analytical chemistry (journal) , laser , optics , physics , condensed matter physics , geometry , mathematics , computer science , programming language , catalysis , biochemistry , chromatography , astronomy
Stimulated Raman scattering spectra of benzil (C 14 H 10 O 2 ) crystal were measured using picosecond pumping at 300 K. Their lasing components are related to those of polarized IR and spontaneous Raman spectra of an oriented crystal. The nature and assignment of vibrational modes are discussed on the basis of quantum chemical calculations. The B3LYP and MPW1PW91 hybrid functionals that include a mixture of HF and DFT exchange correlation were applied. The results of the chemical quantum calculations were compared with those of normal coordinate analysis performed previously. The role of the anharmonic effects was analyzed and the scaling factors of the vibrational wavenumbers were determined. Copyright © 2004 John Wiley & Sons, Ltd.