The rate constants of the h plus fo reaction and its isotope variant on two electronic states
文献类型：期刊论文
| 作者 | Liu, Yan2; Geng, Jianpei2; Jin, Zhong1; Zong, Fujian2 |
| 刊名 | Chemical physics
 |
| 出版日期 | 2011-06-23 |
| 卷号 | 385期号:1-3页码:11-18 |
| ISSN号 | 0301-0104 |
| 关键词 | Rate constants H plus fo Integral cross sections Potential energy surfaces |
| DOI | 10.1016/j.chemphys.2011.01.010 |
| 通讯作者 | Jin, zhong(zjin@sccas.cn) |
| 英文摘要 | The investigations for reaction dynamics of the h + fo reaction have been carried out for initial state j = 0 and v = 0 of reagent fo on two high quality potential energy surfaces (pess) of the (3)a '' and (3)a' energy states developed by gomez-carrasco et al. [chem. phys. lett. 383 (2004) 25] using quasi-classical trajectory (qct) calculations. the integral cross section and its dependence on collision energy for the title reaction are presented. the temperature-dependent rate constants are calculated over the temperature range 200-4000 k, fitted using the arrhenius equation for the title reaction. isotope effects, the different product channels oh(d) + f, h(d) f + o and their reaction mechanisms on different electronic states of 1(3)a '', 1(3)a' are investigated by calculating the ratios of corresponding rate constants and then discussing the varying trends and differences. comparisons and analogies between our calculations and other theoretical results are made to get a deep understanding of the phenomena. (c) 2011 elsevier b. v. all rights reserved. |
| WOS关键词 | POTENTIAL-ENERGY SURFACE ; ZERO-POINT ENERGY ; CLASSICAL TRAJECTORY CALCULATIONS ; PRODUCT ROTATIONAL POLARIZATION ; ORDER SYMPLECTIC INTEGRATION ; QUANTUM RELAXATION DYNAMICS ; CHEMICAL-REACTION DYNAMICS ; TIME-DEPENDENT QUANTUM ; NONADIABATIC PROCESSES ; RATE COEFFICIENTS |
| WOS研究方向 | Chemistry ; Physics |
| WOS类目 | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
| 语种 | 英语 |
| 出版者 | ELSEVIER SCIENCE BV |
| WOS记录号 | WOS:000291472700002 |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2374132 |
| 专题 | 计算机网络信息中心 |
| 通讯作者 | Jin, Zhong |
| 作者单位 | 1.Chinese Acad Sci, Supercomp Ctr, Comp Network Informat Ctr, Beijing 100190, Peoples R China 2.Shandong Univ, Sch Phys, Jinan 250100, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liu, Yan,Geng, Jianpei,Jin, Zhong,et al. The rate constants of the h plus fo reaction and its isotope variant on two electronic states[J]. Chemical physics,2011,385(1-3):11-18. |
| APA | Liu, Yan,Geng, Jianpei,Jin, Zhong,&Zong, Fujian.(2011).The rate constants of the h plus fo reaction and its isotope variant on two electronic states.Chemical physics,385(1-3),11-18. |
| MLA | Liu, Yan,et al."The rate constants of the h plus fo reaction and its isotope variant on two electronic states".Chemical physics 385.1-3(2011):11-18. |
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