An ab initio study on the reaction of CH and NO2. I. Thermodynamics of the reaction
文献类型：期刊论文
| 作者 | Zhu, KK; Gan, ZT; Su, KH; Wang, YB; Wen, ZY |
| 刊名 | ACTA CHIMICA SINICA
 |
| 出版日期 | 2000 |
| 卷号 | 58页码:515-518 |
| 关键词 | CH free radical NO2 reaction enthalpy Gaussian-3(G3) model |
| ISSN号 | 0567-7351 |
| 英文摘要 | The possible products and intermediates of the title reaction were studied theoretically by means of the Gaussian - 3 model calculation. The stationery structures and the electronic states of the reactants, products and intermediates were found. Their energies were detected. The thermodynamics of possible reactions are discussed. The calculated results were in good agreement with the recent experimental ones. Some of the extraordinary values were also studied by MRCISD method, and finally the discrepancies were discussed. |
| WOS关键词 | RATE CONSTANTS ; 584 K ; KINETICS ; RADICALS ; ATOMS |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000087607200006 |
| 出版者 | ACTA CHIMICA SINICA |
| 源URL | [http://119.78.100.186/handle/113462/36520]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Zhu, KK |
| 作者单位 | NW Univ Xian, Inst Modern Phys, Xian 710069, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhu, KK,Gan, ZT,Su, KH,et al. An ab initio study on the reaction of CH and NO2. I. Thermodynamics of the reaction[J]. ACTA CHIMICA SINICA,2000,58:515-518. |
| APA | Zhu, KK,Gan, ZT,Su, KH,Wang, YB,&Wen, ZY.(2000).An ab initio study on the reaction of CH and NO2. I. Thermodynamics of the reaction.ACTA CHIMICA SINICA,58,515-518. |
| MLA | Zhu, KK,et al."An ab initio study on the reaction of CH and NO2. I. Thermodynamics of the reaction".ACTA CHIMICA SINICA 58(2000):515-518. |
入库方式： OAI收割
来源：近代物理研究所
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