Theoretical study on the structures, isomerization and stability of SiC3H isomers
文献类型：期刊论文
| 作者 | Sun, Hao1; Tan, Nannan1; He, Hongqing2 ; Pan, Xiumei1; Su, Zhongmin1; Wang, Rongshun1
|
| 刊名 | THEORETICAL CHEMISTRY ACCOUNTS
 |
| 出版日期 | 2008-04-01 |
| 卷号 | 119期号:5-6页码:501-509 |
| 关键词 | SiC3H potential energy surface isomer stability |
| 合作状况 | 国内 |
| 英文摘要 | The calculations of the geometry optimizations, energies, dipole moments, vibrational spectra, rotational constants, and isomerization of doublet SiC3H species were performed using density functional theory and ab initio methods. Four types of isomers, a total of 18 minima, connected by 16 interconversion transition states, were located on the potential energy surface (PES) at the B3LYP/6-311G (d, p) level. More accurate energies were obtained at the CCSD(T)/6-311G(2df, 2p), and G3(MP2) levels. With the highest isomerization barrier, the lowest lying structure, linear A1 possesses the largest kinetic stability. Besides, the isomerization barriers of A2, A4, C2, F1, F4 and F5 are over 10 kcal/mol, and these isomers are also considered to be higher kinetically stable. Other isomers cannot be kinetically stabilized with considerably low isomerization barriers. Investigation on the bonding properties and the computations of vibrational spectra, dipole moments, and rotational constants for SiC3H isomers are helpful for understanding their structures and also valuable for their detections in the interstellar space and laboratory. |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Chemistry, Physical |
| 研究领域[WOS] | Chemistry |
| 关键词[WOS] | INTERSTELLAR MOLECULE ; RHOMBOIDAL SIC3 ; SILICON ; POLYCARBOSILANE ; CHEMISTRY ; GRADIENT ; SPECTRUM ; DENSITY ; SINC |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000254406400011 |
| 版本 | 出版稿 |
| 源URL | [http://ir.wipm.ac.cn/handle/112942/8020]  |
| 专题 | 武汉物理与数学研究所_2011年以前论文发表（包括2011年） |
| 作者单位 | 1.NE Normal Univ, Fac Chem, Inst Funct Mat Chem, Changchun 130024, Peoples R China 2.Chinese Acad Sci, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan Inst Phys & Math, Wuhan 430071, Peoples R China |
| 推荐引用方式 GB/T 7714 | Sun, Hao,Tan, Nannan,He, Hongqing,et al. Theoretical study on the structures, isomerization and stability of SiC3H isomers[J]. THEORETICAL CHEMISTRY ACCOUNTS,2008,119(5-6):501-509. |
| APA | Sun, Hao,Tan, Nannan,He, Hongqing,Pan, Xiumei,Su, Zhongmin,&Wang, Rongshun.(2008).Theoretical study on the structures, isomerization and stability of SiC3H isomers.THEORETICAL CHEMISTRY ACCOUNTS,119(5-6),501-509. |
| MLA | Sun, Hao,et al."Theoretical study on the structures, isomerization and stability of SiC3H isomers".THEORETICAL CHEMISTRY ACCOUNTS 119.5-6(2008):501-509. |
入库方式： OAI收割
来源：武汉物理与数学研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。