The s-1 states of o-, m-, and p-benzyne studied using multiconfiguration second-order perturbation theory
文献类型：期刊论文
| 作者 | Li, Hua; Yu, Shu-Yuan; Huang, Ming-Bao; Wang, Zhi-Xiang |
| 刊名 | Chemical physics letters
 |
| 出版日期 | 2007-12-14 |
| 卷号 | 450期号:1-3页码:12-18 |
| ISSN号 | 0009-2614 |
| DOI | 10.1016/j.cplett.2007.10.095 |
| 通讯作者 | Huang, ming-bao(mbhuang1@gucas.ac.en) |
| 英文摘要 | Electronic states of o-, m-, and p-benzyne have been studied based on the caspt2 (multiconfiguration second-order perturbation theory) geometry optimization calculations. the results for the s-0, t-1, and anionic states of the three benzynes are in good agreement with experiment. based on adiabatic excitation energy (t-0) calculations, the s-1, states of o-, m-, and p-benzyne are determined to be 1 b-1(1), 1 b-1(1), and 1 b-1(1g), with the t-0 values of 3.46, 2.97, and 2.70 ev, respectively. for each benzyne the s-1 and t-1 states have different space-symmetries. (c) 2007 published by elsevier b.v. |
| WOS关键词 | SINGLET-TRIPLET SPLITTINGS ; MOLECULAR WAVE-FUNCTIONS ; ANO BASIS-SETS ; NEGATIVE-IONS ; META-BENZYNE ; ROW ATOMS ; AB-INITIO ; THERMOCHEMISTRY ; 3(2)A'(2(2)B(2)) ; 1(2)A(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:000252100600003 |
| 出版者 | ELSEVIER SCIENCE BV |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2380190 |
| 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 | Li, Hua,Yu, Shu-Yuan,Huang, Ming-Bao,et al. The s-1 states of o-, m-, and p-benzyne studied using multiconfiguration second-order perturbation theory[J]. Chemical physics letters,2007,450(1-3):12-18. |
| APA | Li, Hua,Yu, Shu-Yuan,Huang, Ming-Bao,&Wang, Zhi-Xiang.(2007).The s-1 states of o-, m-, and p-benzyne studied using multiconfiguration second-order perturbation theory.Chemical physics letters,450(1-3),12-18. |
| MLA | Li, Hua,et al."The s-1 states of o-, m-, and p-benzyne studied using multiconfiguration second-order perturbation theory".Chemical physics letters 450.1-3(2007):12-18. |
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来源：中国科学院大学
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