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题名: A time-dependent wave packet quantum scattering study of the reaction HD+ (v=0-3; j(0)=1)+He -> HeH+(HeD+)+D(H)
作者: Tang, Xiaonan;  Houchins, Cassidy;  Lau, Kai-Chung;  Ng, C. Y.;  Dressler, Rainer A.;  Chiu, Yu-Hui;  Chu, Tian-Shu;  Han, Ke-Li
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2007-10-28
DOI: 10.1063/1.2800009
卷: 127, 期:16
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: Time-dependent wave packet quantum scattering (TWQS) calculations are presented for HD+(v=0-3;j(0)=1)+He collisions in the center-of-mass collision energy (E-T) range of 0.0-2.0 eV. The present TWQS approach accounts for Coriolis coupling and uses the ab initio potential energy surface of Palmieri [Mol. Phys. 98, 1839 (2000)]. For a fixed total angular momentum J, the energy dependence of reaction probabilities exhibits quantum resonance structure. The resonances are more pronounced for low J values and for the HeH++D channel than for the HeD++H channel and are particularly prominent near threshold. The quantum effects are no longer discernable in the integral cross sections, which compare closely to quasiclassical trajectory calculations conducted on the same potential energy surface. The integral cross sections also compare well to recent state-selected experimental values over the same reactant and translational energy range. Classical impulsive dynamics and steric arguments can account for the significant isotope effect in favor of the deuteron transfer channel observed for HD+(v < 3) and low translational energies. At higher reactant energies, angular momentum constraints favor the proton-transfer channel, and isotopic differences in the integral cross sections are no longer significant. The integral cross sections as well as the J dependence of partial cross sections exhibit a significant alignment effect in favor of collisions with the HD+ rotational angular momentum vector perpendicular to the Jacobi R coordinate. This effect is most pronounced for the proton-transfer channel at low vibrational and translational energies.
关键词[WOS]: POTENTIAL-ENERGY SURFACES ;  COLLINEAR REACTION HE+H-2(+)->HEH++H ;  COLLISION-INDUCED DISSOCIATION ;  TRANSITION-STATE RESONANCES ;  PROTON-TRANSFER REACTION ;  ION-MOLECULE REACTIONS ;  MECHANICAL CALCULATIONS ;  REACTION PROBABILITIES ;  VIBRATIONAL-EXCITATION ;  CROSS-SECTIONS
语种: 英语
WOS记录号: WOS:000250589400039
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140598
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Univ Calif Davis, Dept Chem, Davis, CA 95616 USA
2.USAF, Res Lab, Space Vehicles Directorate, Hanscom AFB, MA 01731 USA
3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Tang, Xiaonan,Houchins, Cassidy,Lau, Kai-Chung,et al. A time-dependent wave packet quantum scattering study of the reaction HD+ (v=0-3; j(0)=1)+He -> HeH+(HeD+)+D(H)[J]. JOURNAL OF CHEMICAL PHYSICS,2007,127(16).
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