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题名: Theoretical study on the structures and stability of HFSiS system
作者: Liu, Y;  Pei, KM;  Li, HY
关键词: HFSiS ;  triplet PES ;  isomerization ;  vibrational mode
刊名: CHINESE JOURNAL OF CHEMICAL PHYSICS
发表日期: 2005-10-01
卷: 18, 期:5, 页:729-734
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 structures and stability of triplet HFSiS system were investigated by density functional theory (DFT) in detail. The optimized geometrical parameters and vibrational frequencies of all species were obtained at the level of B3LYP/6-311G** and the assignments of them were performed. At the same theoretical level, IRC calculations were carried. In addition, the singlet-point energies and relative energies were calculated by high level electron-correlation CCSD (T)/6-311 G **. The isomerized and dissociated processes were explained by vibrational mode analysis method. The triplet PES is compared to the singlet one. The results are as the following: there are six isomers on the triplet PES. Moreover, (HFSiS)-H-3 is found to be the most thermodynamically and kinetically stable and is able to be observed in experiments. Structures-2 are the more stable ones between the two group bond cycled isomers and are predicted to be detected. (SiSHF)-Si-3 is the most unstable isomer in thermodynamics and kinetics.
关键词[WOS]: SILANONE ;  ISOMERS ;  MATRIX
语种: 英语
WOS记录号: WOS:000233231700017
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139890
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.Acad Sinica, Anhui Inst Opt & Fine Mech, Key Lab Environm Opt & Technol, Hefei 230031, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Peoples R China
3.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China

Recommended Citation:
Liu, Y,Pei, KM,Li, HY. Theoretical study on the structures and stability of HFSiS system[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2005,18(5):729-734.
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