Theoretical study on the structures and stability of HFSiS system
文献类型：期刊论文
| 作者 | Liu, Y; Pei, KM; Li, HY |
| 刊名 | chinese journal of chemical physics
 |
| 出版日期 | 2005-10-01 |
| 卷号 | 18期号:5页码:729-734 |
| 关键词 | HFSiS triplet PES isomerization vibrational mode |
| 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. |
| 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 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000233231700017 |
| 公开日期 | 2015-11-10 |
| 源URL | [http://159.226.238.44/handle/321008/139890]  |
| 专题 | 大连化学物理研究所_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 |
| 推荐引用方式 GB/T 7714 | 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. |
入库方式： OAI收割
来源：大连化学物理研究所
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