Electronic states of the cs2+ ion studied using multiconfiguration second-order perturbation
文献类型：期刊论文
| 作者 | Li, WZ; Huang, MB |
| 刊名 | Chemical physics
 |
| 出版日期 | 2004-10-04 |
| 卷号 | 304期号:3页码:253-259 |
| 关键词 | Cs2+ Shake-up state Satellite band Multiconfiguration second-order perturbation theory |
| ISSN号 | 0301-0104 |
| DOI | 10.1016/j.chemphys.2004.07.009 |
| 通讯作者 | Huang, mb(mbhuang1@gscas.ac.cn) |
| 英文摘要 | Electronic states of the cs2+ ion were studied using the casscf and caspt2 methods in conjunction with an ano basis. the caspt2(//casscf) adiabatic excitation energy (t-0) calculations support the assignments of the x, a, b, and c states of cs2+ to 1(2)pi(g), 1(2)pi(u), 1(2)sigma(u)(+), and 1(2)sigma(g)(+), respectively, and indicate that the 2(2)pi(u) and 3(2)pi(u) shake-up states lie between 1(2)pi(u) and 1(2)sigma(u)(+) and the 4(2)pi(u) and 2(2)pi(g) shake-up states lie between 1(2)sigma(u)(+) and 1(2)sigma(g)(+) which seemingly confirms the observation of satellite bands between the a and b bands and between the b and c bands. however the four shake-up states do not represent minima in the potential energy surfaces (pess). we found minima in the pess of the 2(2)b(1), 3(2)b(1), 3(2)a(1), 4(2)a(1), and 2(2)a(2) states, which are the resultant states of renner splitting in the four shake-up pi states. we attribute satellite band i to 2(2)b(1), 3(2)b(1) and 3(2)a(1), since the caspt2 t-0 values of the three states are between the caspt2 t-0 values of a(2)pi(u) and b(2)sigma(u)(+). we attribute satellite band ii to 4(2)a(1) and 2(2)a(2), since the caspt2 t-0 values of the two states are between the caspt2 t-0 values of b(2)sigma(u)(+) and c(2)sigma(g)(+). (c) 2004 elsevier b.v. all rights reserved. |
| WOS关键词 | MOLECULAR WAVE-FUNCTIONS ; PULSED-FIELD IONIZATION ; ANO BASIS-SETS ; PHOTOELECTRON-SPECTRUM ; PHOTO-IONIZATION ; CARBON-DISULFIDE ; ROW ATOMS ; SPECTROSCOPY ; FLUORESCENCE ; COS |
| WOS研究方向 | Chemistry ; Physics |
| WOS类目 | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
| 语种 | 英语 |
| WOS记录号 | WOS:000223839800003 |
| 出版者 | ELSEVIER SCIENCE BV |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2376854 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Huang, MB |
| 作者单位 | Chinese Acad Sci, Dept Chem, Grad Sch, Beijing 100039, Peoples R China |
| 推荐引用方式 GB/T 7714 | Li, WZ,Huang, MB. Electronic states of the cs2+ ion studied using multiconfiguration second-order perturbation[J]. Chemical physics,2004,304(3):253-259. |
| APA | Li, WZ,&Huang, MB.(2004).Electronic states of the cs2+ ion studied using multiconfiguration second-order perturbation.Chemical physics,304(3),253-259. |
| MLA | Li, WZ,et al."Electronic states of the cs2+ ion studied using multiconfiguration second-order perturbation".Chemical physics 304.3(2004):253-259. |
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来源：中国科学院大学
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