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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
KeywordAb Initio Potential Energy Surface Substantially Endothermic Reaction Strong Vibrational Enhancement Late Barrier
Source PublicationJOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
2006-06-01
Volume5Issue:2Pages:243-253
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Multidisciplinary
WOS Research AreaChemistry
WOS KeywordPOTENTIAL-ENERGY SURFACE ; REACTION DYNAMICS ; MOLECULAR-BEAM ; SYSTEM ; PROBABILITIES ; EXCITATION ; SCATTERING ; LOCATION ; BARRIERS
AbstractDetailed 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.
Language英语
WOS IDWOS:000238808000010
Citation statistics
Cited Times:3[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/140025
Collection中国科学院大连化学物理研究所
Affiliation1.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
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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