A theoretical investigation of the excited states of OCIO radical, cation, and anion using the CASSCF/CASPT2 method
文献类型：期刊论文
| 作者 | Wei, Zi-Zhang; Li, Bu-Tong; Zhang, Hong-Xing; Sun, Chia-Chung; Han, Ke-Li |
| 刊名 | journal of computational chemistry
 |
| 出版日期 | 2007-01-30 |
| 卷号 | 28期号:2页码:467-477 |
| 关键词 | excited states Rydberg states CASSCF CASPT2 |
| 英文摘要 | using the complete active space self-consistent field method with a large atomic natural orbital basis set, 10, 13, and 9 electronic states of the oclo radical, oclo+ cation, and oclo- anion were calculated, respectively. taking the further correlation effects into account, the second-order perturbation (caspt2) calculations were carried out for the energetic calibration. the photoelectron spectroscopy of the oclo radical and oclo- anion were extensively studied in the both case of the adiabatic and vertical ionization energies. the calculated results presented the relatively complete assignment of the photoelectron bands of the experiments for oclo and its anion. furthermore, the rydberg states of the oclo radical were investigated by using multiconfigurational caspt2 (ms-caspt2) theory under the basis set of large atomic natural orbital functions augmented with an adapted 1s1p1d rydberg functions that have specially been built for this study. sixteen rydberg states were obtained and the results were consistent with the experimental results. (c) 2006 wiley periodicals, inc. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, multidisciplinary |
| 研究领域[WOS] | chemistry |
| 关键词[WOS] | molecular wave-functions ; ano basis-sets ; multireference configuration-interaction ; lying electronic states ; chlorine dioxide ; photoelectron-spectroscopy ; matrix-isolation ; halogen oxides ; negative-ion ; row atoms |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000243238700001 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/140604]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 作者单位 | 1.Jilin Univ, Inst Theoret Chem, State Key Lab Theoret & Computat Chem, Changchun 130023, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wei, Zi-Zhang,Li, Bu-Tong,Zhang, Hong-Xing,et al. A theoretical investigation of the excited states of OCIO radical, cation, and anion using the CASSCF/CASPT2 method[J]. journal of computational chemistry,2007,28(2):467-477. |
| APA | Wei, Zi-Zhang,Li, Bu-Tong,Zhang, Hong-Xing,Sun, Chia-Chung,&Han, Ke-Li.(2007).A theoretical investigation of the excited states of OCIO radical, cation, and anion using the CASSCF/CASPT2 method.journal of computational chemistry,28(2),467-477. |
| MLA | Wei, Zi-Zhang,et al."A theoretical investigation of the excited states of OCIO radical, cation, and anion using the CASSCF/CASPT2 method".journal of computational chemistry 28.2(2007):467-477. |
入库方式： OAI收割
来源：大连化学物理研究所
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