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题名: Theoretical study of hydrogen bonding interaction of 1 : 1 dimer of HNO with HArF
作者: Liu, Ying;  Liu, Wen-qing;  Li, Hai-yang;  Yang, Yong;  Cheng, Shuang
关键词: blue-shifted hydrogen bond ;  atoms in molecules topological analysis ;  natural bond orbital analysis ;  electron density redistribution
刊名: CHINESE JOURNAL OF CHEMICAL PHYSICS
发表日期: 2007-02-27
DOI: 10.1360/cjcp2007.20(1).37.6
卷: 20, 期:1, 页:37-42
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: The hydrogen bonding interaction of 1:1 dimer formed between HNO and HArF molecule has been completely investigated in the present study using Second-order Moller-Plesset Perturbation (MP2) method in conjunction with 6-311+G**, 6-311++G** and 6-311++G(2d,2p) basis sets. The standard and CP-corrected calculations have been employed to determine the equilibrium structures, the vibrational frequencies and interaction energies. The interaction energies of the dimers were also calculated at G2MP2 level. Two stable structures are found as the minima. Dimer I(H center dot center dot center dot F)is a five-membered cyclic hydrogen bonded structure and is more stable than the Dimer H(H center dot center dot center dot O). The blue-shifted N-H center dot center dot center dot F hydrogen bond is confirmed with standard and CP-corrected calculations by the MP2 and DFT methods in conjunction with different basis sets. The results obtained at MP2 in conjunction with different basis sets show there is a red-shifted hydrogen bond (Ar-H center dot center dot center dot O) in the Dimer H(H center dot center dot center dot O). The topological and electronic properties, the origin of red- and blue-shifted hydrogen bonds were investigated at MP2/6-311++G(2d,2p) with CP corrected calculations. From the NBO analysis, the reasonable explanations for the red- and blue-shifted hydrogen bonds were proposed.
关键词[WOS]: CHARGE-TRANSFER MOLECULES ;  NOBLE-GAS MATRICES ;  NEUTRAL RARE-GAS ;  AB-INITIO ;  DIHYDROGEN BOND ;  ARGON COMPOUND ;  SOLID MATRICES ;  CUO MOLECULE ;  XE ATOMS ;  COMPLEXES
语种: 英语
WOS记录号: WOS:000244804700007
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140486
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, Anhui Inst Opt & Fine Mech, Key Lab Environm Opt & Technol, Hefei 230031, Peoples R China
2.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Peoples R China

Recommended Citation:
Liu, Ying,Liu, Wen-qing,Li, Hai-yang,et al. Theoretical study of hydrogen bonding interaction of 1 : 1 dimer of HNO with HArF[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2007,20(1):37-42.
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