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ICOP & ICPET 2014, 20 - : 1401-1404 Back to browse issues page
The calculation and investigation of Raman vibrational spectra wavenumbers via DFT
Ehsan Talebian Mr. * 1, Rasoul Malekfar Dr.
Abstract:   (2936 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.
Keywords: Raman spectra, Phenylsuccinic acid, density functional theory (DFT)
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Type of Study: Research | Subject: Special
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Talebian E, Malekfar R. The calculation and investigation of Raman vibrational spectra wavenumbers via DFT. ICOP & ICPET. 2014; 20 :1401-1404
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Volume 20 - Back to browse issues page
انجمن اپتیک و فوتونیک ایران Optics and Photonics Society of Iran
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