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β-榄香烯振动光谱的量子化学从头计算
Quantum Chemistry Ab Initio Calculation of Vibration Spectrum of β-elemene
【摘要】 利用G98及GAMESS从头计算程序的RHF 6 31 方法 ,对 β 榄香烯的全部振动基频作了计算 ,并与实测红外光谱做了对比 ,归属了它们的振动模式 ,讨论了它们的特征基频 ,并对理论计算的振动频率进行了标度校正。
【Abstract】 In this study,ab initio calculation of vibration spectrum of β -elemene has been performed at RHF/6-31G level.Comparsion with the experimental results,we succeed in assignment of normal modes of the fundamental frequency of the molecule.We have also discussed the characteristic vibrations,and scaled theoretical frequencies empirically.
【关键词】 β-榄香烯;
振动光谱;
振动基频;
量子化学从头计算;
【Key words】 elemene; Vibration spectroscopy; Fundamental frequency; Quantum chemistry ab initio calculation;
【Key words】 elemene; Vibration spectroscopy; Fundamental frequency; Quantum chemistry ab initio calculation;
- 【文献出处】 光谱学与光谱分析 ,Spectroscopy and Spectral Analysis , 编辑部邮箱 ,2001年02期
- 【分类号】O641
- 【被引频次】11
- 【下载频次】131