DICP OpenIR
Full-dimensional quantum dynamics study of exchange processes for the D + H2O and D + HOD reactions
Fu, Bina; Zhang, Dong H.
Source PublicationJOURNAL OF CHEMICAL PHYSICS
2012-05-21
DOI10.1063/1.4718386
Volume136Issue:19
Indexed BySCI
SubtypeArticle
WOS SubjectPhysics, Atomic, Molecular & Chemical
WOS Research AreaPhysics
WOS KeywordCENTRIFUGAL SUDDEN APPROXIMATION ; STATE REACTION PROBABILITIES ; POTENTIAL-ENERGY SURFACES ; INTEGRAL CROSS-SECTIONS ; DIATOM-DIATOM REACTIONS ; H-2+OH REACTION ; RATE CONSTANTS ; H+H2O ; ACCURACY
AbstractThe exchange processes of D + H2O and D + HOD reactions are studied using initial state-selected time-dependent wave packet approach in full dimension. The total reaction probabilities for different partial waves, together with the integral cross sections, are obtained both by the centrifugal sudden (CS) approximation and exact coupled-channel (CC) calculations, for the H2O(HOD) reactant initially in the ground rovibrational state. In the CC calculations, small resonance peaks in the reaction probabilities and quick diminishing of the resonance peaks with the increase of total angular momenta J do not lead to clear step-like features just above the threshold in the cross sections for the title reactions, which are different in other isotopically substituted reactions where the hydrogen atom was included as the reactant instead of the deuterium atom [B. Fu, Y. Zhou, and D. H. Zhang, Chem. Sci. 3, 270(2012); B. Fu and D. H. Zhang, J. Phys. Chem. A 116, 820 (2012)]. It is interesting that the shape resonance-induced features resulting from the reaction tunneling are significantly diminished accordingly in the reactions of the deuterium atom and H2O or HOD, owing to the weaker tunneling capability of the reagent deuterium atom in the title reactions than the reagent hydrogen atom in other reactions. In the CS calculations, the resonance peaks persist in many partial waves but cannot survive the partial-wave summations. The cross sections for the D' + H2O > D'OH + H and D' + HOD -> D'OD + H reactions are substantially larger than those for the D' + HOD -> HOD' + D reaction, indicating that the D'/H exchange reactions are much more favored than the D'/D exchange. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4718386]
Language英语
WOS IDWOS:000304303500017
Citation statistics
Cited Times:16[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/142849
Collection中国科学院大连化学物理研究所
Affiliation1.Chinese Acad Sci, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Ctr Theoret & Computat Chem, Dalian Inst Chem Phys, Dalian 116023, Peoples R China
Recommended Citation
GB/T 7714
Fu, Bina,Zhang, Dong H.. Full-dimensional quantum dynamics study of exchange processes for the D + H2O and D + HOD reactions[J]. JOURNAL OF CHEMICAL PHYSICS,2012,136(19).
APA Fu, Bina,&Zhang, Dong H..(2012).Full-dimensional quantum dynamics study of exchange processes for the D + H2O and D + HOD reactions.JOURNAL OF CHEMICAL PHYSICS,136(19).
MLA Fu, Bina,et al."Full-dimensional quantum dynamics study of exchange processes for the D + H2O and D + HOD reactions".JOURNAL OF CHEMICAL PHYSICS 136.19(2012).
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Fu, Bina]'s Articles
[Zhang, Dong H.]'s Articles
Baidu academic
Similar articles in Baidu academic
[Fu, Bina]'s Articles
[Zhang, Dong H.]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Fu, Bina]'s Articles
[Zhang, Dong H.]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.