Ab initio many-electron study for the low-lying states of the alkali hydride cations in the adiabatic representation
文献类型：期刊论文
| 作者 | Yan, Lingling1; Qu, Yizhi1; Liu, Chunhua2,3; Wang, Jianguo2; Buenker, Robert J.4 |
| 刊名 | JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2012-03-28 |
| 卷号 | 136 |
| ISSN号 | 0021-9606 |
| DOI | 10.1063/1.3695997 |
| 文献子类 | Article |
| 英文摘要 | An ab initio multireference single-and double-excitation configuration interaction (CI) study is carried out for the ground and excited electronic states of alkali-hydride cations (LiH+, NaH+, KH+, RbH+, and CsH+). For all alkali-metal atoms, the first inner-shell and valence electrons (nine active electrons, three for Li) are considered explicitly in the ab initio self-consistent-field and CI calculations. The adiabatic potential energy curves, radial and rotational couplings are calculated and presented. Short-range (similar to 3 a.u.) potential wells produced by the excitation of the inner-shell electrons are found. The depths of the inner potential wells are much greater than those of the outer wells for the CsH+ system. The computed spectroscopic constants for the long-range potential well of the 2 (2)Sigma(+) state are very close to the available theoretical and experimental data. The electronic states of alkali-hydrogen cations are also compared with each other, it is found that the positions of the potential wells shift to larger internuclear distances gradually, and the depths of these potential wells become greater with increasing alkali-metal atomic number. The relationships between structures of the radial coupling matrix elements and the avoiding crossings of the potential curves are analyzed. From NaH+ to CsH+, radial coupling matrix elements display more and more complex structures due to the gradual decrease of energy separations for avoided crossings. Finally, the behavior of some rotational couplings is also shown. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3695997] |
| WOS关键词 | RELATIVISTIC EFFECTIVE POTENTIALS ; SPIN-ORBIT OPERATORS ; MATRIX-ELEMENTS ; CHARGE-TRANSFER ; COLLISIONS ; ATOMS ; H+ |
| 资助项目 | NSAF[10876043] |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000302216200030 |
| 出版者 | AMER INST PHYSICS |
| 源URL | [http://119.78.100.186/handle/113462/49129]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Yan, Lingling |
| 作者单位 | 1.Chinese Acad Sci, Grad Univ, Coll Mat Sci & Optoelect Technol, Beijing 100049, Peoples R China 2.Inst Appl Phys & Computat Math, Key Lab Computat Phys, Beijing 100088, Peoples R China 3.Chinese Acad Sci, Inst Modern Phys, Lanzhou 730000, Peoples R China 4.Berg Univ Wuppertal, Fachbereich Math & Nat Wissensch C, D-42097 Wuppertal, Germany |
| 推荐引用方式 GB/T 7714 | Yan, Lingling,Qu, Yizhi,Liu, Chunhua,et al. Ab initio many-electron study for the low-lying states of the alkali hydride cations in the adiabatic representation[J]. JOURNAL OF CHEMICAL PHYSICS,2012,136. |
| APA | Yan, Lingling,Qu, Yizhi,Liu, Chunhua,Wang, Jianguo,&Buenker, Robert J..(2012).Ab initio many-electron study for the low-lying states of the alkali hydride cations in the adiabatic representation.JOURNAL OF CHEMICAL PHYSICS,136. |
| MLA | Yan, Lingling,et al."Ab initio many-electron study for the low-lying states of the alkali hydride cations in the adiabatic representation".JOURNAL OF CHEMICAL PHYSICS 136(2012). |
入库方式： OAI收割
来源：近代物理研究所
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。