Density function theory study on the mechanisms of reaction of BrONO2 with O((3)p)
文献类型：期刊论文
| 作者 | Zhang, XY; Kan, RF; Liu, Y; Pei, KM; Li, HY |
| 刊名 | chinese journal of chemical physics
 |
| 出版日期 | 2004-10-01 |
| 卷号 | 17期号:5页码:561-566 |
| 关键词 | bromine nitrate B3LYP method reaction mechanism transition state |
| 英文摘要 | the theoretic study of reaction between brono2 and o((3)p) is reported by using the molecular orbital ab initio and density function theory ( dft). equilibrium structural parameters, harmonic vibrational frequencies, total energy and zero energy of reactants, transition states, intermediates and products during reactions are computed by b3lyp theory level with the basis set 6-311 + g ( d, p). the transition states and intermediates of the reaction are verified by frequency analysis, and the relationship of reactants, transition states, intermediates and products is affirmed by intrinsic reaction coordinate ( irc) calculation. the activation energy of the reaction has also been calculated. based on the optimized structure, the single point energy of all species is obtained by ccsd ( t) with the basis set 6-311 + g( d,p). the results show that there are three exothermic channels and their corresponding products are: cis-brono + o-3(2), trans-brono + o-3(2) and broo + no2. the activation energy of three channels is 91.58, 101.25, 51.17 kj/mol under b3lyp and 141.19, 148.39, 103.21 kj/moi under ccsd (t) theory level. the third channel is the dominant channel. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | physics, atomic, molecular & chemical |
| 研究领域[WOS] | physics |
| 关键词[WOS] | absorption cross-sections ; bromine nitrate ; pressure-dependence ; stratospheric ozone ; quantum yields ; sulfuric-acid ; temperature ; kinetics ; nm |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000225077700009 |
| 公开日期 | 2015-11-10 |
| 源URL | [http://159.226.238.44/handle/321008/139390]  |
| 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, Anhui Inst Opt & Fine Mech, Lab Environm Spect, Hefei 230031, Peoples R China 2.Anhui Normal Univ, Coll Phys & Elect Informat, Wuhu 241000, Peoples R China 3.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang, XY,Kan, RF,Liu, Y,et al. Density function theory study on the mechanisms of reaction of BrONO2 with O((3)p)[J]. chinese journal of chemical physics,2004,17(5):561-566. |
| APA | Zhang, XY,Kan, RF,Liu, Y,Pei, KM,&Li, HY.(2004).Density function theory study on the mechanisms of reaction of BrONO2 with O((3)p).chinese journal of chemical physics,17(5),561-566. |
| MLA | Zhang, XY,et al."Density function theory study on the mechanisms of reaction of BrONO2 with O((3)p)".chinese journal of chemical physics 17.5(2004):561-566. |
入库方式： OAI收割
来源：大连化学物理研究所
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