DFT study of the spin-forbidden reaction between Ti+ and N2O
文献类型：期刊论文
| 作者 | Lu, Ling-Ling; Liu, Xin-Wen; Wang, Yong-Cheng; Wang, Han-Qin |
| 刊名 | JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
 |
| 出版日期 | 2006-11-06 |
| 卷号 | 774期号:1-3页码:59-65 |
| 关键词 | Ti++++(F-4) And N2o(X-1 Sigma) Reaction Mechanism Dft Crossing Seam |
| ISSN号 | 0166-1280 |
| DOI | 10.1016/j.theochem.2006.07.014 |
| 英文摘要 | The mechanism of the spin-forbidden reaction Ti+(F-4) + N2O(X-1 Sigma) -> TiO+((2)Delta) + N-2(X-1 Sigma g(+)) on both doublet and quartet potential energy surfaces has been investigated at the B3LYP level of theory. Crossing seam between the potential energy surfaces and possible spin inversion process are discussed by means of the intrinsic reaction coordinate (IRC) approach. To emphasize the importance of charge transfer, the Ti+ ionic and 0 atomic charges with orbital NBO populations along the quartet IRC path are calculated. The calculated results indicated there is one crossing seam between the doublet and quartet potential energy surfaces, and spin inversion should occur in the exit channel. But it occurs only near the transition state Ti-4(+)-TS. The activation energy from Ti+(F-4) to TiO+((2)Delta) via Ti-4(+)-TS is calculated to be 1.43 kcal/mol. And due to the charge transfer N2O molecule becomes bent, which is a favorable process for the title reaction. Therefore, the reaction efficiency is most likely to be determined by the activation energy from Ti+((4) F) to Tio(+)((2)Delta) via Ti-4(+)-TS. These results are in good agreement with experimental observations. (c) 2006 Elsevier B.V. All rights reserved. |
| 语种 | 英语 |
| WOS记录号 | WOS:000242206600011 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/59883]  |
| 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 & Technol, 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,Liu, Xin-Wen,Wang, Yong-Cheng,et al. DFT study of the spin-forbidden reaction between Ti+ and N2O[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2006,774(1-3):59-65. |
| APA | Lu, Ling-Ling,Liu, Xin-Wen,Wang, Yong-Cheng,&Wang, Han-Qin.(2006).DFT study of the spin-forbidden reaction between Ti+ and N2O.JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,774(1-3),59-65. |
| MLA | Lu, Ling-Ling,et al."DFT study of the spin-forbidden reaction between Ti+ and N2O".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 774.1-3(2006):59-65. |
入库方式： OAI收割
来源：化学研究所
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