Gauge-Origin Independent Density-Functional Theory Calculations of Vibrational Raman Optical Activity
نویسندگان
چکیده
منابع مشابه
Fourier transform infrared and Raman spectra, vibrational assignment and density functional theory calculations of naphthazarin.
FT Raman and FTIR spectra of Naphthazarin (5,8-dihydroxy-1,4-naphthoquinone) and its deuterated analogue are recorded. Comparison between the spectra obtained by two techniques, a series of density functional theory (DFT) calculations and the spectral behavior upon deuteration were used for the assignment of the vibrational spectra of this compound. The calculated vibrational frequencies by the...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 2002
ISSN: 1089-5639,1520-5215
DOI: 10.1021/jp026037i