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Polarized IR and Raman study and DFT chemical quantum calculations of the vibrational levels for benzophenone single crystal

✍ Scribed by W. Sąsiadek; M. Mączka; E. Kucharska; J. Hanuza; A. A. Kaminskii; H. Klapper


Publisher
John Wiley and Sons
Year
2005
Tongue
English
Weight
239 KB
Volume
36
Category
Article
ISSN
0377-0486

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## Abstract In this work we demonstrate how different modern quantum chemical methods can be efficiently combined and applied for the calculation of the vibrational modes and spectra of large molecules. We are aiming at harmonic force fields, and infrared as well as Raman intensities within the dou