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题名: Ab initio studies on the structures of the hydrogen-bond clusters C5H10NH(NH3)(n)-(n-=1-3)
作者: Shi, TJ;  Wang, X;  Tian, ZX;  Zhu, QH
关键词: 6H-pyridine ;  hydrogen-bond ;  molecular clusters ;  ab initio
刊名: CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
发表日期: 2004
卷: 25, 期:1, 页:124-127
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
英文摘要: The equilibrium geometrical structures of hydrogen-bond clusters C5H10NH(NH3)(n)(n=1-3) were studied by ab initio MO theory with RHF/6-31G(d) basis set level. The calculated results show that the most stable structures of C5H10NH (NH3)(n) are one linear hydrogen-bonding, three-cyclic and four-cyclic structures for n=1, 2, 3, respectively. At MP2/6-31G(d)//B3LYP/6-31G(d) level, the MO population analysis of the most stable configurations C5H10NH(NH3)(n)(I) (n=1-3) has been employed, and the corresponding occupied molecular orbitals have been assigned. Their calculated vertical ionization potentials (P-VI) show that the formation of hydrogen bonds causes the P-VI values to decrease.
关键词[WOS]: AMMONIA
语种: 英语
WOS记录号: WOS:000188470400030
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/138409
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, Inst Chem, Ctr Mol Sci, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China

Recommended Citation:
Shi, TJ,Wang, X,Tian, ZX,et al. Ab initio studies on the structures of the hydrogen-bond clusters C5H10NH(NH3)(n)-(n-=1-3)[J]. CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,2004,25(1):124-127.
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