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题名: Strong vibrational enhancement of substantially endothermic reaction K+HF: A time-dependent quantum wave packet study
作者: Tang, Ping-Ying;  Quan, Wei-Long;  Tang, Bi-Yu;  Han, Ke-Li
关键词: ab initio potential energy surface ;  substantially endothermic reaction ;  strong vibrational enhancement ;  late barrier
刊名: JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
发表日期: 2006-06-01
卷: 5, 期:2, 页:243-253
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
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.
关键词[WOS]: POTENTIAL-ENERGY SURFACE ;  REACTION DYNAMICS ;  MOLECULAR-BEAM ;  SYSTEM ;  PROBABILITIES ;  EXCITATION ;  SCATTERING ;  LOCATION ;  BARRIERS
语种: 英语
WOS记录号: WOS:000238808000010
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140025
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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.
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