Caspt2 study on the low-lying electronic states of the p-c6h4f2+ and p-c6h4cl2+ ions
文献类型：期刊论文
| 作者 | Yu, Shu-Yuan; Huang, Ming-Bao |
| 刊名 | Journal of molecular structure-theochem
 |
| 出版日期 | 2007-11-15 |
| 卷号 | 822期号:1-3页码:48-56 |
| 关键词 | Multiconfiuration second-order perturbation theory Electronic states |
| ISSN号 | 0166-1280 |
| DOI | 10.1016/j.theochem.2007.07.016 |
| 通讯作者 | Huang, ming-bao(mbhuang1@gucas.ac.cn) |
| 英文摘要 | Geometries and energy levels for the five lowest-lying states of the p-c-6 h4f2 (+) ion and of the p-c6h4cl2 (+) ion were calculated by using the caspt2 and casscf methods in conjunction with a contracted atomic natural orbital (ano-l) basis set. for the 1 b-2(3), state of p-c6h4f2 divided by the d-2h geometry was found not to correspond to an energy minimum, and one should consider 1(2)b(3) as the second excited state of the ion which has a nonplanar d, minimum-energy structure. based on our caspt2 adiabatic excitation energy (to) calculations, we assign the x, a b, c, and d states of p-c6h4f2 + to 1 b-2(2g) 1 b-2(3) ,1(2)b(3)u, 1(2) b-3u and 1(2) b-2u, respectively, and the x, a, b, c, and d states of p-c6h4cl2 to 1(2)b(2g), 1(2)b(2g), 1(2) b-3u 1(2) b-2u and 1(2)b(3)g, respectively. the caspt2 to values and caspt2 t-v (t)(relative energy at the molecular gaeometries) values are in reasonable agreement with the available experimental data evaluated using adiabatic and vertical ionization potentials. the potential energy curves (pecs) for f-loss dissociation from the five states of the p-c6h4f2+ ion and for cl-loss dissociation from the five states of the p-c6h4cl2 (+) ion were calculated at the caspt2//casscf level. the caspt2//casscf pecs indicate that the 1(2)b(2g) 1 (2) b-1g and 1(2) b-3u states of the p- c6h4f2+ and p-c6h4cl2+ ions correlate with the x(1)a(1), 1(3)b(1), and 1(1)b(1) states of the c6h4f+ and c6h4cl (+) ions, respectively. in the case of p-c6h4f2 (+) the 1 b-2(3g) state correlates to the 1(1)a(1) state of the c6h4f ion and the 1(2) b-2u state to 1(3) a(2) while in the case of p-c6h4cl2+the 1(2) b-2u state correlates to the 1(1)a(1) state of the c6h4ci+ ion and the 1 (2)b(3)g state to 1(3)a(2). there are energy barriers along the 1 b-2(1) (1(2) b(2)g()), 1(2) a(2) (1(2) b-1g), 2 b-2(1) (1(2) b-3u), and 2 (2) b-2 (1(2) b-2u) pecs of the p-c6h4f,(+) ion and the 1(2) a(2) (1(2) b-1g) and 2 (2) b-2 (1(2) b-3g) pecs of the p-c6h4cl2+ ion. (c) 2007 elsevier b.v. all rights reserved. |
| WOS关键词 | 2ND-ORDER PERTURBATION-THEORY ; GAUSSIAN-BASIS SETS ; CORRELATED MOLECULAR CALCULATIONS ; ANO BASIS-SETS ; PARA-DIFLUOROBENZENE ; PARA-DICHLOROBENZENE ; P-DIFLUOROBENZENE ; DIP SPECTROSCOPY ; RADICAL CATIONS ; WAVE-FUNCTIONS |
| WOS研究方向 | Chemistry |
| WOS类目 | Chemistry, Physical |
| 语种 | 英语 |
| WOS记录号 | WOS:000250890900009 |
| 出版者 | ELSEVIER SCIENCE BV |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2380077 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Huang, Ming-Bao |
| 作者单位 | Chinese Acad Sci, Grad Univ, Coll Chem & Chem Engn, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yu, Shu-Yuan,Huang, Ming-Bao. Caspt2 study on the low-lying electronic states of the p-c6h4f2+ and p-c6h4cl2+ ions[J]. Journal of molecular structure-theochem,2007,822(1-3):48-56. |
| APA | Yu, Shu-Yuan,&Huang, Ming-Bao.(2007).Caspt2 study on the low-lying electronic states of the p-c6h4f2+ and p-c6h4cl2+ ions.Journal of molecular structure-theochem,822(1-3),48-56. |
| MLA | Yu, Shu-Yuan,et al."Caspt2 study on the low-lying electronic states of the p-c6h4f2+ and p-c6h4cl2+ ions".Journal of molecular structure-theochem 822.1-3(2007):48-56. |
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。