Caspt2 study on electronic states of the c6h5cl+ ion
文献类型：期刊论文
| 作者 | Yu, Shu-Yuan; Huang, Ming-Bao |
| 刊名 | Chemical physics
 |
| 出版日期 | 2006-09-29 |
| 卷号 | 328期号:1-3页码:291-298 |
| 关键词 | Multiconfiguration second-order perturbation theory Electronic states |
| ISSN号 | 0301-0104 |
| DOI | 10.1016/j.chemphys.2006.07.012 |
| 通讯作者 | Huang, ming-bao(mbhuang1@gucas.ac.cn) |
| 英文摘要 | Geometries of the 1(2)b(1), 1(2)a(2), 1(2)b(2), 2(2)b(1), and 1(2)a(1) states of the c6h5cl+ ion were optimized by using the caspt2 method in conjunction with a contracted atomic natural orbital basis and the optimized geometries of the 1(2)b(2), 2(2)b(1), and 1(2)a(1) states are significantly different from the previously reported casscf optimized geometries. however, the caspt2 calculations predict the adiabatic excitation energy (t-0) ordering of (xb1)-b-2, 1(2)a(2), 1(2)b(2), 2(2)b(1), and 1(2)a(1) as the previous caspt2//casscf calculations. h-loss dissociation processes, c6h5cl+ -> c6h4cl+ + h, for the five states of the c6h5cl+ ion were studied at the caspt2//casscf level. ten electronic states of the c6h4cl+ ion, as the dissociation product, were studied using the caspt2 and casscf methods. by checking the caspt2//casscf results for the asymptote products along the caspt2//casscf potential energy curves, the (xb1)-b-2, 1(2)a(2), 1(2)b(2), 2(2)b(1), and 1(2)a(1) states of the c6h5cl+ ion are found to correlate with a b-3(1), b(1)a(2), a(1)b(2), d(3)b(2), and x(1)a(1) states of the c6h4cl+ ion, respectively. appearance potentials for the c6h4cl+ ion in the five states are predicted. (c) 2006 elsevier b.v. all rights reserved. |
| WOS关键词 | 2ND-ORDER PERTURBATION-THEORY ; MOLECULAR WAVE-FUNCTIONS ; ANO BASIS-SETS ; CHLOROBENZENE CATION ; ROW ATOMS ; SPECTROSCOPY ; DISSOCIATION ; SPECTRA ; B-2(2) |
| 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:000241179500037 |
| 出版者 | ELSEVIER SCIENCE BV |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2378588 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Huang, Ming-Bao |
| 作者单位 | Grad Univ, Coll Chem & Chem Engn, Chinese Acad Sci, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yu, Shu-Yuan,Huang, Ming-Bao. Caspt2 study on electronic states of the c6h5cl+ ion[J]. Chemical physics,2006,328(1-3):291-298. |
| APA | Yu, Shu-Yuan,&Huang, Ming-Bao.(2006).Caspt2 study on electronic states of the c6h5cl+ ion.Chemical physics,328(1-3),291-298. |
| MLA | Yu, Shu-Yuan,et al."Caspt2 study on electronic states of the c6h5cl+ ion".Chemical physics 328.1-3(2006):291-298. |
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来源：中国科学院大学
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