Strong vibrational enhancement of substantially endothermic reaction K+HF: A time-dependent quantum wave packet study
文献类型：期刊论文
| 作者 | Tang, Ping-Ying; Quan, Wei-Long; Tang, Bi-Yu; Han, Ke-Li |
| 刊名 | journal of theoretical & computational chemistry
 |
| 出版日期 | 2006-06-01 |
| 卷号 | 5期号:2页码:243-253 |
| 关键词 | ab initio potential energy surface substantially endothermic reaction strong vibrational enhancement late barrier |
| 英文摘要 | detailed dynamics of the substantially endothermic reaction k + hf on a new ab initio ground potential energy surface has been studied by means of time-dependent quantum wave packet calculation. the calculations showed that the reaction could be significantly enhanced by vibrational excitation of hf, but not very sensitive to initial rotational excitation. the relative and absolute integral cross sections and the logarithm of the sigma(v = 1)/sigma(v = 0) ratio have been calculated and compared with available experimental and theoretical results. relatively good agreement with experiment and other calculations was obtained. reaction rate constants of this reaction was also calculated and discussed. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, multidisciplinary |
| 研究领域[WOS] | chemistry |
| 关键词[WOS] | potential-energy surface ; reaction dynamics ; molecular-beam ; system ; probabilities ; excitation ; scattering ; location ; barriers |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000238808000010 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/140025]  |
| 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.Xiangtan Univ, Dept Phys, Xiangtan 411105, Peoples R China 2.Guangxi Univ, Sch Chem & Chem Engn, Nanning 53004, Peoples R China 3.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Computat Chem, Dalian 116023, Peoples R China 4.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Tang, Ping-Ying,Quan, Wei-Long,Tang, Bi-Yu,et al. Strong vibrational enhancement of substantially endothermic reaction K+HF: A time-dependent quantum wave packet study[J]. journal of theoretical & computational chemistry,2006,5(2):243-253. |
| APA | Tang, Ping-Ying,Quan, Wei-Long,Tang, Bi-Yu,&Han, Ke-Li.(2006).Strong vibrational enhancement of substantially endothermic reaction K+HF: A time-dependent quantum wave packet study.journal of theoretical & computational chemistry,5(2),243-253. |
| MLA | Tang, Ping-Ying,et al."Strong vibrational enhancement of substantially endothermic reaction K+HF: A time-dependent quantum wave packet study".journal of theoretical & computational chemistry 5.2(2006):243-253. |
入库方式： OAI收割
来源：大连化学物理研究所
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