| Автор | Zhou, Xiaoguo |
| Автор | Li, Jiang |
| Автор | Zhao, Xin |
| Автор | Tian, Yuan |
| Автор | Zhang, Liming |
| Автор | Chen, Yang |
| Автор | Chen, Congxiang |
| Автор | Yu, Shuqin |
| Автор | Ma, Xingxiao |
| Дата выпуска | 2001 |
| dc.description | The probable reaction mechanism for the reaction of methyl and chlorine monoxide radicals has been studied using the G2MP2 method. Among the six possible pathways, the present calculations show that production of methoxyl radical and chlorine atom, and formaldehyde and hydrogen chloride are the two most significant, and their reaction barriers are very close in energy. Simple RRKM calculations have been performed to compare these two main channels in detail. On the basis of detailed comparison with the experimental results, the present theoretical results are generally considered to be good. |
| Формат | application.pdf |
| Издатель | Royal Society of Chemistry |
| Название | Ab initio calculations on the reaction mechanism for the radical reaction CH3+ClO |
| Тип | research-article |
| DOI | 10.1039/b100064k |
| Electronic ISSN | 1463-9084 |
| Print ISSN | 1463-9076 |
| Журнал | Physical Chemistry Chemical Physics |
| Том | 3 |
| Первая страница | 3662 |
| Последняя страница | 3666 |
| Аффилиация | Zhou Xiaoguo; Open Laboratory of Bond-selecti.italv;e Chemistry, Department of Chemical Physics, Uni.italv;ersity of Science and Technology of China |
| Аффилиация | Li Jiang; Open Laboratory of Bond-selecti.italv;e Chemistry, Department of Chemical Physics, Uni.italv;ersity of Science and Technology of China |
| Аффилиация | Zhao Xin; Open Laboratory of Bond-selecti.italv;e Chemistry, Department of Chemical Physics, Uni.italv;ersity of Science and Technology of China |
| Аффилиация | Tian Yuan; Open Laboratory of Bond-selecti.italv;e Chemistry, Department of Chemical Physics, Uni.italv;ersity of Science and Technology of China |
| Аффилиация | Zhang Liming; Open Laboratory of Bond-selecti.italv;e Chemistry, Department of Chemical Physics, Uni.italv;ersity of Science and Technology of China |
| Аффилиация | Chen Yang; Open Laboratory of Bond-selecti.italv;e Chemistry, Department of Chemical Physics, Uni.italv;ersity of Science and Technology of China |
| Аффилиация | Chen Congxiang; Open Laboratory of Bond-selecti.italv;e Chemistry, Department of Chemical Physics, Uni.italv;ersity of Science and Technology of China |
| Аффилиация | Yu Shuqin; Open Laboratory of Bond-selecti.italv;e Chemistry, Department of Chemical Physics, Uni.italv;ersity of Science and Technology of China |
| Аффилиация | Ma Xingxiao; Open Laboratory of Bond-selecti.italv;e Chemistry, Department of Chemical Physics, Uni.italv;ersity of Science and Technology of China |
| Выпуск | 17 |
| Библиографическая ссылка | E. W. Diau, M. C. Lin, C. F. Melius, J. Chem. Phys., 1994, 101, 3923 |
| Библиографическая ссылка | I. W. M. Smith, J. Chem. Soc., Faraday Trans., 1991, 87, 2271 |
| Библиографическая ссылка | P. Biggs, C. E. Canosa-Mas, J. Fracheboud, D. E. Shallcross, R. P. Wayne, Geophys. Res. Lett., 1995, 22, 1221 |
| Библиографическая ссылка | P. P. Bemand, M. A. A. Clyne, R. T. Watson, J. Chem. Soc., Faraday. Trans., 1973, 69, 1356 |
| Библиографическая ссылка | P. Biggs, C. E. Canosa-Mas, J. Fracheboud, G. Marston, D. E. Shallcross, R. P. Wayne, J. Chem. Soc., Faraday Trans., 1995, 91, 3045 |
| Библиографическая ссылка | M. Kol, S. Rozen, E. Appleman, J. Am. Chem. Soc., 1991, 113, 2648 |
| Библиографическая ссылка | B. Ruscio, E. Appleman, J. Berkowitz, J. Chem. Phys., 1991, 95, 7957 |
| Библиографическая ссылка | L. A. Curtiss, J. A. Pople, J. Chem. Phys., 1991, 95, 7962 |
| Библиографическая ссылка | Y. Apeloig, K. Albrecht, J. Am. Chem. Soc., 1995, 117, 9564 |
| Библиографическая ссылка | B. Wang, H. Hou, Y. Gu, Chem. Phys. Lett., 1999, 300, 99 |
| Библиографическая ссылка | L. A. Curtiss, K. Raghavachari, J. A. Pople, J. Chem. Phys., 1993, 98, 1293 |
| Библиографическая ссылка | L. A. Curtiss, K. Raghavachari, G. W. Trucks, J. A. Pople, J. Chem. Phys., 1991, 94, 7221 |
| Библиографическая ссылка | X. G. Zhou, J. Li, Z. Wang, S. Q. Yu, X. X. Ma, Acta Chim. Sin., 2001, 59, 365 |
| Библиографическая ссылка | X. G. Zhou, S. Q. Yu, J. Li, Z. Y. Sheng, L. M. Zhang, X. X. Ma, Chem. Phys. Lett., 2001, 339, 117 |
| Библиографическая ссылка | M. F. Jacox, J. Phys. Chem. Ref. Data, 1997, 26, 1496 |
| Библиографическая ссылка | S. E. Stein, B. S. Rabinovitch, J. Chem. Phys., 1973, 58, 2438 |
