Theoretical study of the reactivity of X(P-3) (X = Ge, Sn, Pb) with N2O(X-1 Sigma)
文献类型：期刊论文
| 作者 | Wang, YC; Lv, LL; Geng, ZY; Dai, GL; Wang, DM; Wang, HQ |
| 刊名 | JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
 |
| 出版日期 | 2005-06-10 |
| 卷号 | 724期号:1-3页码:185-193 |
| 关键词 | N2o(X-1 Sigma) Reaction Mechanism Density Functional Theory x(P-3) (X=ge Sn Pb) |
| ISSN号 | 0166-1280 |
| DOI | 10.1016/j.theochem.2005.02.054 |
| 英文摘要 | The reactivity of X(P-3) (X = Ge, Sn, Pb) with N2O(X(1)Sigma) on both singlet and triplet potential energy surfaces have been investigated at the B3LYP level of theory. To accurately evaluate the activation barrier and reaction energy, the coupled cluster single point calculations using the B3LYP structures is performed. The calculated results are in good agreement with experimental observations. The X(P-3) + N2O(X(1)Sigma) -> XO(X(1)Sigma) + N-2(X(1)Sigma(g)(+)) (X=Ge, Sn, and Pb) reactions that Arthur Fontijn has been observed are spin-forbidden for formation of ground state products in the experiments. The present paper is discussed with the aid of the direct abstraction (DA) mechanism (also called the surface crossing model), a correlation argument based on separated fragments X + O + N-2 can explain the inefficiency of the X(P-3) + N2O(X(1)Sigma) -> XO(X(1)Sigma) + N-2(X(1)Sigma(g)(+)) (X = Ge, Sn, and Pb) reactions at 298 K by the need to switch electron configurations along low-energy adiabatic paths from ground-state reactants to energetically accessible XO(X(1)Sigma) + N-2(X(1)Sigma(g)(+)) product states. (c) 2005 Elsevier B.V. All rights reserved. |
| 语种 | 英语 |
| WOS记录号 | WOS:000230328200025 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/57695]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Wang, YC |
| 作者单位 | 1.NW Normal Univ, Coll Chem & Chem Engn, Gansu 730070, Peoples R China 2.Chinese Acad Sci, Inst Chem & Phys, Lanzhou 730070, Gansu, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang, YC,Lv, LL,Geng, ZY,et al. Theoretical study of the reactivity of X(P-3) (X = Ge, Sn, Pb) with N2O(X-1 Sigma)[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2005,724(1-3):185-193. |
| APA | Wang, YC,Lv, LL,Geng, ZY,Dai, GL,Wang, DM,&Wang, HQ.(2005).Theoretical study of the reactivity of X(P-3) (X = Ge, Sn, Pb) with N2O(X-1 Sigma).JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,724(1-3),185-193. |
| MLA | Wang, YC,et al."Theoretical study of the reactivity of X(P-3) (X = Ge, Sn, Pb) with N2O(X-1 Sigma)".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 724.1-3(2005):185-193. |
入库方式： OAI收割
来源：化学研究所
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