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Time-dependent wave packet theory for state-to-state differential cross sections of four-atom reactions in full dimensions: Application to the HD+OH -> H2O+D reaction
Liu, Shu1; Xu, Xin; Zhang, Dong H.
Source PublicationJOURNAL OF CHEMICAL PHYSICS
2012-04-14
DOI10.1063/1.3701266
Volume136Issue:14
Indexed BySCI
SubtypeArticle
WOS SubjectPhysics, Atomic, Molecular & Chemical
WOS Research AreaPhysics
WOS KeywordCENTRIFUGAL SUDDEN APPROXIMATION ; POTENTIAL-ENERGY SURFACES ; QUANTUM-MECHANICAL CALCULATION ; DIATOM-DIATOM REACTIONS ; REACTION PROBABILITIES ; REACTION DYNAMICS ; H-2+OH REACTION ; BIMOLECULAR REACTION ; INSERTION REACTION ; RATE CONSTANTS
AbstractTime-dependent wave packet method has been developed to calculate differential cross section for four-atom reactions in full dimension, utilizing an improved version of reactant-product-decoupling scheme. Differential cross sections for the title reaction were calculated for collision energy up to 0.4 eV. It is found that the differential cross sections for the reaction are all peaked in the backward direction. The majority of H2O is produced in the first stretch excited state, with a large fraction of available energy for the reaction going into H2O internal motion. As compared in a previous report by Xiao et al. [Science 333, 440 ( 2011)], the differential cross section at E-c = 0.3 eV and the differential cross section at the backward direction as a function of collision energy agree with experiment very well, indicating it is possible now to calculate complete dynamical information for some simple four-atom reactions, as have been done for three-atom reactions in the past decades. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3701266]
Language英语
WOS IDWOS:000303146800021
Citation statistics
Cited Times:45[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/142914
Collection中国科学院大连化学物理研究所
Affiliation1.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
GB/T 7714
Liu, Shu,Xu, Xin,Zhang, Dong H.. Time-dependent wave packet theory for state-to-state differential cross sections of four-atom reactions in full dimensions: Application to the HD+OH -> H2O+D reaction[J]. JOURNAL OF CHEMICAL PHYSICS,2012,136(14).
APA Liu, Shu,Xu, Xin,&Zhang, Dong H..(2012).Time-dependent wave packet theory for state-to-state differential cross sections of four-atom reactions in full dimensions: Application to the HD+OH -> H2O+D reaction.JOURNAL OF CHEMICAL PHYSICS,136(14).
MLA Liu, Shu,et al."Time-dependent wave packet theory for state-to-state differential cross sections of four-atom reactions in full dimensions: Application to the HD+OH -> H2O+D reaction".JOURNAL OF CHEMICAL PHYSICS 136.14(2012).
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