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题名: Quantum chemistry ab initio calculation of vibration spectrum of beta-elemene
作者: Hu, JH;  Ye, JX;  Cheng, GB;  Long, XY
关键词: beta-elemene ;  vibration spectroscopy ;  fundamental frequency ;  quantum chemistry ab initio calculation
刊名: SPECTROSCOPY AND SPECTRAL ANALYSIS
发表日期: 2001-04-01
卷: 21, 期:2, 页:163-168
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Technology
类目[WOS]: Spectroscopy
研究领域[WOS]: Spectroscopy
英文摘要: In this study, ab initio calculation of vibration spectrum of beta -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[WOS]: MOLECULAR GEOMETRIES
语种: 英语
WOS记录号: WOS:000168663400008
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/138912
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116011, Peoples R China
2.Guangxi Univ, Coll Chem & Chem Engn, Nanning 530004, Peoples R China

Recommended Citation:
Hu, JH,Ye, JX,Cheng, GB,et al. Quantum chemistry ab initio calculation of vibration spectrum of beta-elemene[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS,2001,21(2):163-168.
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