Application of Wavenumber-Linear Scaling to the Calculated Raman Frequencies of Polyenes and Carotenoids
LIU Wei-long1,2, JIANG Li-lin2,3, WANG Yang2, HE Xing2, SONG Yun-fei2, ZHENG Zhi-ren2, YANG Yan-qiang2, ZHAO Lian-cheng1
1. School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001, China 2. Department of Physics, Harbin Institute of Technology, Harbin 150001, China 3. Department of Physics and Electronics Information Engineering, Hezhou University, Hezhou 542800, China
Abstract：Raman spectra of two typical carotenoids(β-carotene and lutein) and some short(n=2~5) polyenes were calculated using density functional theory. The wavenumber-linear scaling (WLS) and other frequency scaling methods were used to calibrate the calculated frequencies. It was found that the most commonly used uniform scaling (UFS) method can only calibrate several individual frequencies perfectly, and the systematic result of this method is not very good. The fitting parameters obtained by the WLS method are νobs／νcalc=0.999 9-0.000 027 4νcalc and νobs／νcalc=0.993 8-0.000 024 8νcalc for short polyenes and carotenoids, respectively. The calibration results of the WLS method are much better than the UFS method. This result suggests that the WLS method can be used for the frequency scaling of the molecules as large as carotenoids. The similar fitting parameters for short polyenes and carotenoids indicate that the fitting parameters obtained by WLS for short polyenes can be used for calibrating the calculated vibrational frequencies of carotenoids. This presents a new frequency scaling method for vibrational spectroscopic analysis of carotenoids.
Key words：Frequency scaling;Wavenumber-linear scaling;Carotenoids;Polyenes;Density functional theory
刘伟龙1,2，蒋礼林2,3，王 阳2，何 兴2，宋云飞2，郑植仁2，杨延强2，赵连城1 . 波数线性校正方法在多烯烃和类胡萝卜素Raman光谱频率校正中的应用 [J]. 光谱学与光谱分析, 2013, 33(08): 2100-2104.
LIU Wei-long1,2, JIANG Li-lin2,3, WANG Yang2, HE Xing2, SONG Yun-fei2, ZHENG Zhi-ren2, YANG Yan-qiang2, ZHAO Lian-cheng1. Application of Wavenumber-Linear Scaling to the Calculated Raman Frequencies of Polyenes and Carotenoids. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2013, 33(08): 2100-2104.
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