A theoretical treatment of the intersystem crossing in the spin-forbidden reaction N(S-4)+CS2 (X-1 Sigma(+)(g))-> NS(X-2 Pi)+CS(X-1 Sigma(+))
文献类型：期刊论文
| 作者 | Lu, Ling-Ling; Wang, Xiao-Fang; Wang, Yong-Cheng; Wang, Han-Qin |
| 刊名 | JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
 |
| 出版日期 | 2006-09-29 |
| 卷号 | 770期号:1-3页码:1-6 |
| 关键词 | n(S-4) And Cs2(x (1)Sigma(+)(g)) Reaction Mechanism Intersystem Crossing |
| ISSN号 | 0166-1280 |
| DOI | 10.1016/j.theochem.2006.03.043 |
| 英文摘要 | The mechanism of the spin-forbidden reaction N(S-4) + CS2 (X-1 Sigma(+)(g)) -> NS(X-2 Pi) + CS(X-1 Sigma(+)) on both doublet and quartet potential energy surfaces has been investigated at B3LYP, CCSD(T) and CASSCF levels of theory. The minimum energy point (MEX-1) on the doublet-quartet crossing surface is determined using the complete-active-space-self-consistent field (CASSCF) calculations with (3,4), (5,5), (7,6), and (7,7) active spaces with a weighting of 50%/50% to the doublet and quartet states. The minimum energy point (MEX-1) has a Cs structure resembling the intermediate structure M-2-1. The intersystem crossing at the MEX-1 crossing point is taking place, and it is attributed to the stronger spin-orbit coupling (SOC)(50.2-75.5 cm(-1)) and the barrier (65.01-72.10 kJ/mol) with respect to the ground state reactants N(S-4) + CS2(X-1 Sigma(+)(g)). This is in close agreement with the experimental observation reporting large rate coefficients. (c) 2006 Elsevier B.V. All rights reserved. |
| 语种 | 英语 |
| WOS记录号 | WOS:000241243900001 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/58031]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Lu, Ling-Ling |
| 作者单位 | 1.Tianshui Normal Univ, Coll Life Sci & Chem, Tianshui 741001, Gansu, Peoples R China 2.NW Normal Univ, Coll Chem & Chem Engn, Lanzhou 730070, Gansu, Peoples R China 3.Chinese Acad Sci, Inst Chem & Phys, Lanzhou 730070, Gansu, Peoples R China |
| 推荐引用方式 GB/T 7714 | Lu, Ling-Ling,Wang, Xiao-Fang,Wang, Yong-Cheng,et al. A theoretical treatment of the intersystem crossing in the spin-forbidden reaction N(S-4)+CS2 (X-1 Sigma(+)(g))-> NS(X-2 Pi)+CS(X-1 Sigma(+))[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2006,770(1-3):1-6. |
| APA | Lu, Ling-Ling,Wang, Xiao-Fang,Wang, Yong-Cheng,&Wang, Han-Qin.(2006).A theoretical treatment of the intersystem crossing in the spin-forbidden reaction N(S-4)+CS2 (X-1 Sigma(+)(g))-> NS(X-2 Pi)+CS(X-1 Sigma(+)).JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,770(1-3),1-6. |
| MLA | Lu, Ling-Ling,et al."A theoretical treatment of the intersystem crossing in the spin-forbidden reaction N(S-4)+CS2 (X-1 Sigma(+)(g))-> NS(X-2 Pi)+CS(X-1 Sigma(+))".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 770.1-3(2006):1-6. |
入库方式： OAI收割
来源：化学研究所
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