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Ab initio studies on the structures of the hydrogen-bond clusters C5H10NH(NH3)(n)-(n-=1-3)
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
2004
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
关键词[WOS]AMMONIA
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.
语种英语
WOS记录号WOS:000188470400030
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被引频次:3[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/138409
专题中国科学院大连化学物理研究所
作者单位Chinese Acad Sci, Inst Chem, Ctr Mol Sci, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China
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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.
APA Shi, TJ,Wang, X,Tian, ZX,&Zhu, QH.(2004).Ab initio studies on the structures of the hydrogen-bond clusters C5H10NH(NH3)(n)-(n-=1-3).CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,25(1),124-127.
MLA Shi, TJ,et al."Ab initio studies on the structures of the hydrogen-bond clusters C5H10NH(NH3)(n)-(n-=1-3)".CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE 25.1(2004):124-127.
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