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Time-dependent quantum wave packet studies of the F + HCl and F + DCl reactions
Tang, BY; Yang, BH; Han, KL; Zhang, RQ; Zhang, JZH
Source PublicationJOURNAL OF CHEMICAL PHYSICS
2000-12-08
Volume113Issue:22Pages:10105-10113
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectPhysics, Atomic, Molecular & Chemical
WOS Research AreaPhysics
WOS KeywordPOTENTIAL-ENERGY SURFACE ; PRODUCT STATE DISTRIBUTION ; ROTATIONAL ALIGNMENT ; CROSS-SECTIONS ; OSCILLATING REACTIVITY ; RATE CONSTANTS ; SPIN-ORBIT ; SCATTERING ; DYNAMICS ; EXCITATION
AbstractFull three-dimensional time-dependent quantum wave-pack calculations have been carried out for the F+HCl and F+DCl reactions on a many-body expansion of the ground 2A(')HClF potential energy surface. The calculated energy-dependence of reaction probability exhibits oscillating structure in the F+HCl reaction but not in the F+DCl system. The effects of initial state excitation on the total reaction probabilities as a function of collision energy are investigated for reactions from various initial vibrational and rotational states of HCl and DCl. Our results show that reagent vibrational and/or rotational excitation can generally lead to an increase in reaction probability at low collision energy and a slight decrease at relatively high collision energy. Thermal rate constants for the title reactions are calculated and they are in generally good agreement with experimental measurement. Investigation of steric effects for the reactions indicates that the H (or D) side of HCl (or DCl) molecule is only slightly favored for reactive attack and reaction proceeds from almost all attack angles. The present results indicate that the H/D kinetic isotope effect should not be totally neglected. (C) 2000 American Institute of Physics. [S0021- 9606(00)01746-3].
Language英语
WOS IDWOS:000165584900028
Citation statistics
Cited Times:50[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/138714
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, Dalian 460023, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 460023, Peoples R China
3.Xiangtan Univ, Dept Phys, Xiangtan 411105, Peoples R China
4.City Univ Hong Kong, Dept Phys & Mat Sci, Hong Kong, Hong Kong, Peoples R China
5.NYU, Dept Chem, New York, NY 10003 USA
Recommended Citation
GB/T 7714
Tang, BY,Yang, BH,Han, KL,et al. Time-dependent quantum wave packet studies of the F + HCl and F + DCl reactions[J]. JOURNAL OF CHEMICAL PHYSICS,2000,113(22):10105-10113.
APA Tang, BY,Yang, BH,Han, KL,Zhang, RQ,&Zhang, JZH.(2000).Time-dependent quantum wave packet studies of the F + HCl and F + DCl reactions.JOURNAL OF CHEMICAL PHYSICS,113(22),10105-10113.
MLA Tang, BY,et al."Time-dependent quantum wave packet studies of the F + HCl and F + DCl reactions".JOURNAL OF CHEMICAL PHYSICS 113.22(2000):10105-10113.
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