Hyperspherical coupled channel calculations for the spectra and structure parameters of rare gas trimers NeAr2 and Ne2Ar
文献类型：期刊论文
| 作者 | Han, Hui-li; Li, Yong; Zhang, Xian-Zhou; Shi, Ting-yun |
| 刊名 | JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2007-10-21 |
| 卷号 | 127期号:15 |
| 英文摘要 | We calculate the L= 0 vibration energies and rotational constants for the van der Waals trimers (NeAr2)-Ne-20, (Ne2Ar)-Ne-20, and their corresponding isotopologues within the framework of hyperspherical coordinates. The Schrodinger equation in hyperangular coordinates is solved at a series of fixed hyper- radii using B- splines and the resulting coupled hyper- radial equation is solved using the slow variable discretization method developed by Tolstikhin et al. [ J. Phys. B 29, L389 ( 1996 ) ]. Using the special properties of B- splines, we make the knot distributions more precisely, characterizing the behavior of channel functions. Our method improves the convergence greatly. It turns out that our numerical tool works quite well in study of rare gas trimers. Calculations are performed on two kinds of pair potentials, the HFD- B and Tang- Toennies (TT) potentials, and the resultant rotational constants and their isotope shifts are compared with the experimental results obtained from high- resolution spectroscopy. The TT pair potentials give much better agreement with the experimental values for (Ne2Ar)-Ne-20 and (Ne2Ar)-Ne-22 trimers, while the HFD- B pair potentials give much better agreement with the experimental values for (NeAr2)-Ne-20 and (NeAr2)-Ne-22 trimers. (C) 2007 American Institute of Physics. [DOI: 10.1063/ 1.2795714] |
| 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] | DER-WAALS POTENTIALS ; BOUND-STATE ENERGIES ; ROTATIONAL SPECTRA ; NE ; ARGON ; AR ; MOLECULES ; FORCES ; DIMERS ; KR |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000250295900005 |
| 公开日期 | 2015-07-28 |
| 源URL | [http://ir.wipm.ac.cn/handle/112942/4820]  |
| 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.Chinese Acad Sci, Wuhan Inst Phys & Math, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan 430071, Peoples R China 2.Chinese Acad Sci, Grad Sch, Beijing 100049, Peoples R China 3.Huazhong Normal Univ, Dept Phys, Wuhan 430079, Peoples R China 4.Henan Normal Univ, Dept Phys, Xinxiang 453007, Peoples R China |
| 推荐引用方式 GB/T 7714 | Han, Hui-li,Li, Yong,Zhang, Xian-Zhou,et al. Hyperspherical coupled channel calculations for the spectra and structure parameters of rare gas trimers NeAr2 and Ne2Ar[J]. JOURNAL OF CHEMICAL PHYSICS,2007,127(15). |
| APA | Han, Hui-li,Li, Yong,Zhang, Xian-Zhou,&Shi, Ting-yun.(2007).Hyperspherical coupled channel calculations for the spectra and structure parameters of rare gas trimers NeAr2 and Ne2Ar.JOURNAL OF CHEMICAL PHYSICS,127(15). |
| MLA | Han, Hui-li,et al."Hyperspherical coupled channel calculations for the spectra and structure parameters of rare gas trimers NeAr2 and Ne2Ar".JOURNAL OF CHEMICAL PHYSICS 127.15(2007). |
入库方式： OAI收割
来源：武汉物理与数学研究所
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