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Full-Dimensional Quantum Dynamics Study of the H+H2O and H+HOD Exchange Reactions
Fu, Bina; Zhang, Dong H.1
刊名JOURNAL OF PHYSICAL CHEMISTRY A
2012-01-19
DOI10.1021/jp211096q
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
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
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.
语种英语
WOS记录号WOS:000299584700003
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/143067
专题中国科学院大连化学物理研究所
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
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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.
APA Fu, Bina,&Zhang, Dong H..(2012).Full-Dimensional Quantum Dynamics Study of the H+H2O and H+HOD Exchange Reactions.JOURNAL OF PHYSICAL CHEMISTRY A,116(2),820-825.
MLA Fu, Bina,et al."Full-Dimensional Quantum Dynamics Study of the H+H2O and H+HOD Exchange Reactions".JOURNAL OF PHYSICAL CHEMISTRY A 116.2(2012):820-825.
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