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Talebian E, Malekfar R. The calculation and investigation of Raman vibrational spectra wavenumbers via DFT. ICOP & ICPET _ INPC _ ICOFS 2014; 20 :1401-1404
URL: http://opsi.ir/article-1-201-en.html
URL: http://opsi.ir/article-1-201-en.html
Abstract: (5839 Views)
Abstract- Parameters such Raman vibrational wavenumbers and the intensities for single crystal Phenylsuccinic acid with use of density functional theory (DFT) have been calculated and compared with results by Sajan et al. The investigations on the vibrational spectra of cycle dymers in crystal with carboxyl groups from each acid molecule create hydrogen bounds for near molecules. The aim of this paper is an investigation of experimentally values and the obtained values confirmed our calculations process.
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