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题名: Full-Dimensional Quantum Dynamics Study of the H+H2O and H+HOD Exchange Reactions
作者: Fu, Bina;  Zhang, Dong H.1
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2012-01-19
DOI: 10.1021/jp211096q
卷: 116, 期:2, 页:820-825
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: The initial state-selected time-dependent wave packet approach is employed to study the H' + H2O -> H'OH + H and H' + HOD -> H'OD + H, HOH' + D exchange reactions with both OH bonds in the H2O reactant and OH(D) bond in the HOD reactant treated as reactive bonds. The total reaction probabilities for different partial waves, as well as the integral cross sections, which are the exact CC (coupled-channel) results, are first obtained in this study for the H2O(HOD) reactant initially in the ground rovibrational state. Because of the shallow C-3v minimum along the reaction path, the reaction probabilities for the three reactions present several resonance peaks, with one dominant resonance peak just above the threshold. The cross sections for the H' + HOD -> HOH' + D reaction are substantially smaller than those for the H' + H2O -> H'OH + H and H' + HOD -> H'OD + H reactions, indicating that the H'/H exchange reactions are much more favored. In the CC calculations, the resonance peaks in the reaction probabilities diminish quickly with the increase in total angular momenta J, resulting in the existence of a clear step-like feature just above the threshold in the cross sections for the title reactions, which manifests the signature of shape resonances in these reactions. In the CS calculations, the resonance peaks on reaction probabilities persist in many partial waves, and thus the resonance structures can no longer survive the partial-wave summation and are washed out completely in the CS cross sections for the title reactions.
关键词[WOS]: CENTRIFUGAL SUDDEN APPROXIMATION ;  STATE REACTION PROBABILITIES ;  POTENTIAL-ENERGY SURFACES ;  INTEGRAL CROSS-SECTIONS ;  DIATOM-DIATOM REACTIONS ;  H-2+OH REACTION ;  CHEMICAL-REACTION ;  RATE CONSTANTS ;  ACCURACY
语种: 英语
WOS记录号: WOS:000299584700003
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/143067
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.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China

Recommended Citation:
Fu, Bina,Zhang, Dong H.. Full-Dimensional Quantum Dynamics Study of the H+H2O and H+HOD Exchange Reactions[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2012,116(2):820-825.
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