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Strong vibrational enhancement of substantially endothermic reaction K+HF: A time-dependent quantum wave packet study
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
2006-06-01
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
关键词[WOS]POTENTIAL-ENERGY SURFACE ; REACTION DYNAMICS ; MOLECULAR-BEAM ; SYSTEM ; PROBABILITIES ; EXCITATION ; SCATTERING ; LOCATION ; BARRIERS
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.
语种英语
WOS记录号WOS:000238808000010
引用统计
被引频次:3[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/140025
专题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
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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.
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