Theoretical studies on the intermediate complex mechanism of the energy transfer reaction of O(D-1)+CO2((1)Sigma(+)(g))-> O(P-3)+CO2((1)Sigma(+)(g))
文献类型：期刊论文
| 作者 | Yang, GH; Zhang, X; Meng, QT; Han, KL; Sun, CC |
| 刊名 | chemical journal of chinese universities-chinese
 |
| 出版日期 | 2004-04-10 |
| 卷号 | 25期号:4页码:689-692 |
| 关键词 | collision transfer energy of O(D-1) with CO2 portential energy surface crossing spin-orbital coupling transition probability |
| 英文摘要 | the reaction mechanism of spin-forbidden energy transfer reaction o(d-1) + co2 ((1)sigma(g)(+)) --> o (p-3) + co2 ((1)sigma(g)(+)) was investigated by ab initio quantum chemistry methods. the cdnical intersection of the two surfaces of co3 intermediate complex with multipl-spin electronic states was searched by using casscf(6,8) /6-311g* method. the intermediate complex channel are supported by the calculations of spinorbit coupling and transition probability. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, multidisciplinary |
| 研究领域[WOS] | chemistry |
| 关键词[WOS] | excited oxygen-atoms ; geometry optimization ; n-butane ; co2 ; o(1d) ; deactivation ; collisions ; imomm |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000220774500025 |
| 公开日期 | 2015-11-10 |
| 源URL | [http://159.226.238.44/handle/321008/138446]  |
| 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.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Computat Chem, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 2.Jilin Univ, Inst Theoret Chem, State Key Lab Theoret & Computat Chem, Changchun 130023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yang, GH,Zhang, X,Meng, QT,et al. Theoretical studies on the intermediate complex mechanism of the energy transfer reaction of O(D-1)+CO2((1)Sigma(+)(g))-> O(P-3)+CO2((1)Sigma(+)(g))[J]. chemical journal of chinese universities-chinese,2004,25(4):689-692. |
| APA | Yang, GH,Zhang, X,Meng, QT,Han, KL,&Sun, CC.(2004).Theoretical studies on the intermediate complex mechanism of the energy transfer reaction of O(D-1)+CO2((1)Sigma(+)(g))-> O(P-3)+CO2((1)Sigma(+)(g)).chemical journal of chinese universities-chinese,25(4),689-692. |
| MLA | Yang, GH,et al."Theoretical studies on the intermediate complex mechanism of the energy transfer reaction of O(D-1)+CO2((1)Sigma(+)(g))-> O(P-3)+CO2((1)Sigma(+)(g))".chemical journal of chinese universities-chinese 25.4(2004):689-692. |
入库方式： OAI收割
来源：大连化学物理研究所
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