| 从头计算和实验研究邻甲氧基酸(CH_3OC_6H_4OH)Raman光谱 |
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| 引用本文： | 赵永年. 从头计算和实验研究邻甲氧基酸(CH_3OC_6H_4OH)Raman光谱[J]. 光散射学报, 1997, 0(Z1) |
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| 作者姓名： | 赵永年 |
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| 作者单位： | 吉林大学超硬材料国家重点实验室，吉林大学超分子结构与光谱开放实验室 |
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| 摘 要： | 从头计算和实验研究邻甲氧基酸（ＣＨ３ＯＣ６Ｈ４ＯＨ）Ｒａｍａｎ光谱赵永年（吉林大学超硬材料国家重点实验室吉林大学超分子结构与光谱开放实验室长春１３００２３）ＳｔｕｄｙｏｆＲａｍａｎＳｐｅｃｔｒａｂｙａｂｉｎｉｔｉｏＣａｌｃｕｌａｔｉｏｎａｎｄＥｘｐｅ...
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Study of Raman Spectra by ab initio Calculation and Experiment on Guaicol(CH 3OC 6H 4OH) |
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| Abstract: | Abstract An ab initio calculation was used to calculate the Raman characteristics of Guaical (CH 3OC 6H 4OH) by the Gaussion 92 program with STO 3G, 3 21G,6 31G, 6 31G * and 6 31G ** basis sets. The frequencies, the force constants, Raman activities, Raman depolarization ratio and the assignments of Raman peaks were obtained by the matrix method with the correction factor of each calculated frequency obtained by comparing with experimental data. |
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