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Quantum wave packet studies on F+HBr reaction
Quan Wei-long; Tang Ping-ying; Tang Bi-yu; Han Ke-li; Tang BY(唐壁玉); Tang BY(唐壁玉)
关键词Barrierless Reaction Reaction Cross-section Rate Constant Ro-vibrational Excitation
刊名CHEMICAL RESEARCH IN CHINESE UNIVERSITIES
2007
23期:1页:96-100
收录类别SCI
文章类型Article
部门归属11
项目归属1101
产权排名3;4
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 ; DEUTERIUM-ISOTOPE VARIANTS ; TEMPERATURE-DEPENDENCE ; RATE-CONSTANT ; ABSTRACTION REACTIONS ; HYDROGEN ABSTRACTION ; RESONANCE STATES ; FLUORINE-ATOMS ; F&HBR ; HF
英文摘要Time-dependent quantum wave packet calculations were carried out for the F + HBr reaction on the latest London-Erying-Polanyi-Sato potential energy surface constructed by Persky et al. The calculated reaction probabilities dramatically increase near the zero collision energy and then slightly decrease with increasing collision energy, which corresponds well to the behavior of a barrierless reaction. The effects of reagent HRr excitation were examined, it is shown that both the vibrational and the rotational excitations of reagent HBr have a negative effect on the reactivity of F + HRr. The integral cross-section for the ground state of the reagent HRr decreases at a low collision energy and then becomes plat with increasing collision energy, which is reasonable for the feasibility of such an exothermal reaction. The rate constant that was obtained is slightly higher than that obtained in the quasi-classical trajectory calculation.
语种英语
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WOS记录号WOS:000244006800019
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被引频次:4[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/321008/98525
专题中国科学院大连化学物理研究所
通讯作者Tang BY(唐壁玉); Tang BY(唐壁玉)
作者单位1.Xiangtan Univ, Inst Modern Phys, Dept Phys, Xiangtan 411105, Peoples R China
2.Lanzhou Jiaotong Univ, Sch Math & Phys, Lanzhou 730070, Peoples R China
3.Chinese Acad Sci, 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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Quan Wei-long,Tang Ping-ying,Tang Bi-yu,et al. Quantum wave packet studies on F+HBr reaction[J]. CHEMICAL RESEARCH IN CHINESE UNIVERSITIES,2007,23(1):96-100.
APA Quan Wei-long,Tang Ping-ying,Tang Bi-yu,Han Ke-li,唐壁玉,&唐壁玉.(2007).Quantum wave packet studies on F+HBr reaction.CHEMICAL RESEARCH IN CHINESE UNIVERSITIES,23(1),96-100.
MLA Quan Wei-long,et al."Quantum wave packet studies on F+HBr reaction".CHEMICAL RESEARCH IN CHINESE UNIVERSITIES 23.1(2007):96-100.
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