Caspt2 study of the electronic states of chlorodifluoromethane and chlorofluoromethane ions
文献类型：期刊论文
| 作者 | Liu, T.; Huang, M. -B. |
| 刊名 | Molecular physics
 |
| 出版日期 | 2007 |
| 卷号 | 105期号:17-18页码:2279-2288 |
| 关键词 | Chclf2+ Ch2clf+ Electronic states Dissociation Caspt2 |
| ISSN号 | 0026-8976 |
| DOI | 10.1080/00268970701552508 |
| 通讯作者 | Huang, m. -b.(mbhuang1@gucas.ac.cn) |
| 英文摘要 | We performed caspt2 geometry optimization and energetic calculations for the six lowest-lying states of chclf2+ and the seven lowest- lying states of ch2clf+. based on the caspt2 energetic calculations, we assign the x, a, b, c, d, and e states of chclf2+ to 1(2)a', 1(2)a", 2(2)a' (repulsive), 2(2)a", 3(2)a', and 3(2)a", respectively, and the x, a, b, c, d, e, and f states of ch2clf_ to 1(2)a", 1(2)a', 2(2)a' (repulsive), 2(2)a", 3(2)a', 3(2)a", and 4(2)a', respectively. the caspt2 relative energies (tv') for these electronic states of the two ions are in good or reasonable agreement with recently reported experimental data. for each of the two ions the geometries of the ionic states are significantly different ( in a different manner) from the geometry of the parent molecule, and our preliminary explanations for some of the geometric changes in the ionic states are given. we also performed caspt2//casscf potential energy curve calculations for cl-loss dissociation from the six lowest- lying states of chclf2+ and the four lowest- lying states of chclf+, and the calculations indicate that the dissociation products for all these states, except 2(2)a" of chclf2+, are the cl atom plus the chf2+ or ch2f+ ion in the different states. the products for 2(2)a" of chclf2+ are the cl+ ion plus chf2. the caspt2//casscf appearance potential values for chf2+ (1(1)a(1)) and ch2f+ (1(1)a(1)) are very close to recently reported experimental data. |
| WOS关键词 | 2ND-ORDER PERTURBATION-THEORY ; MOLECULAR WAVE-FUNCTIONS ; ANO BASIS-SETS ; ROW ATOMS ; PHOTOIONIZATION ; SPECTRUM ; CHF2CL ; FIELD |
| WOS研究方向 | Physics |
| WOS类目 | Physics, Atomic, Molecular & Chemical |
| 语种 | 英语 |
| WOS记录号 | WOS:000251714900008 |
| 出版者 | TAYLOR & FRANCIS LTD |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2380373 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Huang, M. -B. |
| 作者单位 | Chinese Acad Sci, Coll Chem & Chem Engn, Grad Univ, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liu, T.,Huang, M. -B.. Caspt2 study of the electronic states of chlorodifluoromethane and chlorofluoromethane ions[J]. Molecular physics,2007,105(17-18):2279-2288. |
| APA | Liu, T.,&Huang, M. -B..(2007).Caspt2 study of the electronic states of chlorodifluoromethane and chlorofluoromethane ions.Molecular physics,105(17-18),2279-2288. |
| MLA | Liu, T.,et al."Caspt2 study of the electronic states of chlorodifluoromethane and chlorofluoromethane ions".Molecular physics 105.17-18(2007):2279-2288. |
入库方式： iSwitch采集
来源：中国科学院大学
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。