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Time-dependent quantum dynamics study of the Cl plus HD reaction
Yang, BH; Yin, HM; Han, KL; Zhang, JZH
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY A
2000-11-16
Volume104Issue:45Pages:10517-10525
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordPOTENTIAL-ENERGY SURFACE ; THERMAL RATE-CONSTANT ; REACTION PROBABILITIES ; RATE COEFFICIENTS ; WAVE-PACKET ; H-2+OH REACTION ; SCATTERING ; SYSTEM ; WAVEPACKET ; CL+H-2->HCL+H
AbstractThe dynamics of the Cl + HD reaction has been studied by means of time-dependent quantum wave packet calculations on the G3 and BW2 potential energy surfaces. Initial state-specific total reaction probabilities and integral cross sections are calculated, and the thermal rate constant is obtained. The good agreement was shown in the comparison of our integral cross sections with other quantum mechanics calculations on the same PES. The thermal rate constants on the G3 surface are close to the experiment findings. In the case of neglect of spin-orbit coupling in the ab initio calculations of the BW2 surface, the thermal rate constants on the surface are somewhat higher than the experimental measurement. When the spin-orbit coupling is taken into account, the thermal rate constants on the BW2 surface are close to the experiment as well.
Language英语
WOS IDWOS:000165355400059
Citation statistics
Cited Times:17[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/138767
Collection中国科学院大连化学物理研究所
Affiliation1.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Computat Chem, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.NYU, Dept Chem, New York, NY 10003 USA
Recommended Citation
GB/T 7714
Yang, BH,Yin, HM,Han, KL,et al. Time-dependent quantum dynamics study of the Cl plus HD reaction[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2000,104(45):10517-10525.
APA Yang, BH,Yin, HM,Han, KL,&Zhang, JZH.(2000).Time-dependent quantum dynamics study of the Cl plus HD reaction.JOURNAL OF PHYSICAL CHEMISTRY A,104(45),10517-10525.
MLA Yang, BH,et al."Time-dependent quantum dynamics study of the Cl plus HD reaction".JOURNAL OF PHYSICAL CHEMISTRY A 104.45(2000):10517-10525.
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