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题名: Quantum wave packet studies on F+HBr reaction
作者: Quan Wei-long;  Tang Ping-ying;  Tang Bi-yu;  Han Ke-li
通讯作者: 唐壁玉
关键词: barrierless reaction ;  reaction cross-section ;  rate constant ;  ro-vibrational excitation
刊名: CHEMICAL RESEARCH IN CHINESE UNIVERSITIES
发表日期: 2007
卷: 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
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.
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
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000244006800019
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/98525
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, 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

Recommended Citation:
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.
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