Study of Density Functional Theory (DFT) for Raman Spectra of CH3OLi and CH3CH2OLi
YU Hong-jing1, LIU Zhao-jun2, YIN Yan-feng1, FU Juan1, DING Li1, MO Yu-jun1*
1. Institute of Optics and Photo-Electronic Technology, College of Physics and Electronics, Henan University, Kaifeng 475004, China 2. College of Physics and Information, Normal Luoyang Institute, Luoyang 471022, China
Abstract：Molecular configurations of CH3OLi and CH3CH2OLi were structured based on the previous study that lithium atom and oxygen atom are directly joined by O-Li bond in alkoxy lithium (ROLi). Neither experimental nor theoretical Raman spectra of CH3OLi and CH3CH2OLi have been reported up to now. In the present paper, DFT method at the B3LYP/ 6-31G(d,p) level was used to optimize molecular configurations of CH3OLi and CH3CH2OLi, obtaining each corresponding equilibrium configuration. Vibration frequencies and Raman spectra of these two molecules were calculated based on equilibrium configuration. The vibration frequencies of obtained calculated results were analyzed by normal coordinate analysis. Besides, the Raman vibration modes of CH3OLi and CH3CH2OLi were assigned according to potential energy distribution of each vibration frequency, which will provide theoretical basis for experimental workers to analyze the components of solid electrolyte interface film (SEI film) of lithium ion battery.
Key words：CH3OLi;CH3CH2OLi;DFT;Raman spectra;Potential energy distribution;Assignment
余红静1，刘照军2，尹延峰1，符 娟1，丁 丽1，莫育俊1* . 甲醇锂和乙醇锂拉曼光谱的密度泛函理论研究[J]. 光谱学与光谱分析, 2009, 29(11): 2975-2979.
YU Hong-jing1, LIU Zhao-jun2, YIN Yan-feng1, FU Juan1, DING Li1, MO Yu-jun1* . Study of Density Functional Theory (DFT) for Raman Spectra of CH3OLi and CH3CH2OLi . SPECTROSCOPY AND SPECTRAL ANALYSIS, 2009, 29(11): 2975-2979.
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