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Theoretical study on the structures and stability of HFSiS system
Liu, Y; Pei, KM; Li, HY
关键词Hfsis Triplet Pes Isomerization Vibrational Mode
刊名CHINESE JOURNAL OF CHEMICAL PHYSICS
2005-10-01
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
关键词[WOS]SILANONE ; ISOMERS ; MATRIX
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.
语种英语
WOS记录号WOS:000233231700017
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/139890
专题中国科学院大连化学物理研究所
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
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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.
APA Liu, Y,Pei, KM,&Li, HY.(2005).Theoretical study on the structures and stability of HFSiS system.CHINESE JOURNAL OF CHEMICAL PHYSICS,18(5),729-734.
MLA Liu, Y,et al."Theoretical study on the structures and stability of HFSiS system".CHINESE JOURNAL OF CHEMICAL PHYSICS 18.5(2005):729-734.
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