Theoretical prediction of the linear isomers for rare gas-carbon disulfide complexes: He-CS2, Ne-CS2, and Ar-CS2
文献类型：期刊论文
| 作者 | Zang, Limin1,2; Dai, Wei1; Zheng, Limin1; Duan, Chuanxi2; Lu, Yunpeng3; Yang, Minghui1 |
| 刊名 | JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2014-03-21 |
| 卷号 | 140期号:11 |
| 英文摘要 | Theoretical studies of the potential energy surfaces (PESs) and bound states are performed for rare gas- carbon disulfide complexes, He- CS2, Ne- CS2, and Ar-CS2. Three two-dimensional intermolecular PESs are constructed from ab initio data points which are calculated at the CCSD(T) level with aug-cc-pVTZ basis set supplemented with bond functions. We find that the three PESs have very similar features and each PES can be characterized by a global T-shaped minimum, two equivalent local linear minima, and the saddle points between them. The T-shaped isomer is energetically more stable than the linear isomer for each complex. The linear isomers, which have not been observed in experiment so far, are predicted from our PESs and further identified by bound state calculations. Moreover, we assign several intermolecular vibrational states for both the T-shaped and linear isomers of the three complexes via the analysis of wavefunctions. The corresponding vibrational frequencies are calculated from the bound state energies for these assigned states. These frequencies could be helpful for further experimental studies, especially for the linear isomers. We also calculate the rovibrational transition frequencies for the three T-shaped isomers and the pure rotational transition frequencies for the linear isomers, respectively. The accuracy of the PESs is validated by the good agreement between theoretical and experimental results for the rovibrational transition frequencies and spectroscopic parameters. (c) 2014 AIP Publishing LLC. |
| 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] | POTENTIAL-ENERGY SURFACE ; DER-WAALS COMPLEXES ; DIODE-LASER SPECTROSCOPY ; AB-INITIO CALCULATIONS ; INFRARED-SPECTRA ; ROVIBRATIONAL SPECTRA ; MICROWAVE ; OCS ; NE ; AR |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000334168400022 |
| 公开日期 | 2015-07-14 |
| 源URL | [http://ir.wipm.ac.cn/handle/112942/1411]  |
| 专题 | 武汉物理与数学研究所_理论与交叉研究部 |
| 作者单位 | 1.Chinese Acad Sci, Key Lab Magnet Resonance Biol Syst, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan Ctr Magnet Resonance,Wuhan Inst Phys & Math, Wuhan 430071, Peoples R China 2.Cent China Normal Univ, Coll Phys Sci & Technol, Wuhan 430079, Peoples R China 3.Nanyang Technol Univ, Sch Phys & Math Sci, Div Chem & Biol Chem, Singapore 637371, Singapore |
| 推荐引用方式 GB/T 7714 | Zang, Limin,Dai, Wei,Zheng, Limin,et al. Theoretical prediction of the linear isomers for rare gas-carbon disulfide complexes: He-CS2, Ne-CS2, and Ar-CS2[J]. JOURNAL OF CHEMICAL PHYSICS,2014,140(11). |
| APA | Zang, Limin,Dai, Wei,Zheng, Limin,Duan, Chuanxi,Lu, Yunpeng,&Yang, Minghui.(2014).Theoretical prediction of the linear isomers for rare gas-carbon disulfide complexes: He-CS2, Ne-CS2, and Ar-CS2.JOURNAL OF CHEMICAL PHYSICS,140(11). |
| MLA | Zang, Limin,et al."Theoretical prediction of the linear isomers for rare gas-carbon disulfide complexes: He-CS2, Ne-CS2, and Ar-CS2".JOURNAL OF CHEMICAL PHYSICS 140.11(2014). |
入库方式： OAI收割
来源：武汉物理与数学研究所
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