Communication: Rigorous quantum dynamics of O + O-2 exchange reactions on an ab initio potential energy surface substantiate the negative temperature dependence of rate coefficients
文献类型：期刊论文
| 作者 | Li, Yaqin1,2; Sun, Zhigang1,2; Jiang, Bin3; Xie, Daiqian4; Dawes, Richard5; Guo, Hua3 |
| 刊名 | journal of chemical physics
 |
| 出版日期 | 2014-08-28 |
| 卷号 | 141期号:8页码:081102 |
| 通讯作者 | 孙志刚 ; richarddawes ; 郭华 |
| 英文摘要 | the kinetics and dynamics of several o + o-2 isotope exchange reactions have been investigated on a recently determined accurate global o-3 potential energy surface using a time-dependent wave packet method. the agreement between calculated and measured rate coefficients is significantly improved over previous work. more importantly, the experimentally observed negative temperature dependence of the rate coefficients is for the first time rigorously reproduced theoretically. this negative temperature dependence can be attributed to the absence in the new potential energy surface of a submerged "reef" structure, which was present in all previous potential energy surfaces. in addition, contributions of rotational excited states of the diatomic reactant further accentuate the negative temperature dependence. (c) 2014 aip publishing llc. |
| WOS标题词 | science & technology ; physical sciences |
| 学科主题 | 物理化学 |
| 类目[WOS] | physics, atomic, molecular & chemical |
| 研究领域[WOS] | physics |
| 关键词[WOS] | potential-energy surface ; mass-independent fractionation ; dependent wave-packet ; configuration-interaction calculations ; isotope-exchange-reaction ; temperature-dependence ; reactive scattering ; metastable states ; rate constants ; ozone |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000341987600002 |
| 公开日期 | 2016-05-09 |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/144294]  |
| 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, State Key Lab Mol React Dynam, Dalian 116023, Liaoning, Peoples R China 2.Univ Sci & Technol China, Ctr Adv Chem Phys, Hefei 230026, Peoples R China 3.Univ New Mexico, Dept Chem & Chem Biol, Albuquerque, NM 87131 USA 4.Nanjing Univ, Sch Chem & Chem Engn, Key Lab Mesoscop Chem, Inst Theoret & Computat Chem, Nanjing 210093, Jiangsu, Peoples R China 5.Missouri Univ Sci & Technol, Dept Chem, Rolla, MO 65409 USA |
| 推荐引用方式 GB/T 7714 | Li, Yaqin,Sun, Zhigang,Jiang, Bin,et al. Communication: Rigorous quantum dynamics of O + O-2 exchange reactions on an ab initio potential energy surface substantiate the negative temperature dependence of rate coefficients[J]. journal of chemical physics,2014,141(8):081102. |
| APA | Li, Yaqin,Sun, Zhigang,Jiang, Bin,Xie, Daiqian,Dawes, Richard,&Guo, Hua.(2014).Communication: Rigorous quantum dynamics of O + O-2 exchange reactions on an ab initio potential energy surface substantiate the negative temperature dependence of rate coefficients.journal of chemical physics,141(8),081102. |
| MLA | Li, Yaqin,et al."Communication: Rigorous quantum dynamics of O + O-2 exchange reactions on an ab initio potential energy surface substantiate the negative temperature dependence of rate coefficients".journal of chemical physics 141.8(2014):081102. |
入库方式： OAI收割
来源：大连化学物理研究所
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