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Time-dependent wave packet theoretical study for D+HCN reaction with SVRT model
Ma, WY; Yang, GH; Zhou, JH; Han, KL
KeywordReaction Cross Section Rate Constant Reaction Scattering Wave Packet Dynamics
Source PublicationCHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
2003-07-01
Volume24Issue:7Pages:1274-1276
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Multidisciplinary
WOS Research AreaChemistry
WOS KeywordSCATTERING ; DYNAMICS
AbstractTime-dependent wave packet. calculation for the D + HCN reaction is carried out of employing potential. energy surface with the semirigid vibrating rotor target(SVRT) model. We calculated the total reaction probabilities, from the initial groundrotational-vibrational state for various values of total angular momentum J. The rate constants are obtained by using Uniform I-shifting approach. The results show that the SVRT model is a valid and reasonable model for the quantum dynamics calculations of polyatomic molecule systems. The reaction cross sections and rate constants are compared with the previous results for the isotopic reaction H+HCN on the same potential energy surface.
Language英语
WOS IDWOS:000184356400034
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/138231
Collection中国科学院大连化学物理研究所
Affiliation1.Shandong Inst Light Ind, Dept Chem Engn, Jinan 250100, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Ctr Computat Chem, Dalian 116023, Peoples R China
Recommended Citation
GB/T 7714
Ma, WY,Yang, GH,Zhou, JH,et al. Time-dependent wave packet theoretical study for D+HCN reaction with SVRT model[J]. CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,2003,24(7):1274-1276.
APA Ma, WY,Yang, GH,Zhou, JH,&Han, KL.(2003).Time-dependent wave packet theoretical study for D+HCN reaction with SVRT model.CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,24(7),1274-1276.
MLA Ma, WY,et al."Time-dependent wave packet theoretical study for D+HCN reaction with SVRT model".CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE 24.7(2003):1274-1276.
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