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Exact and truncated Coriolis coupling calculations for the S(D-1) plus HD reaction employing the ground adiabatic electronic state
Yang, Huan2; Han, Keli2; Schatz, George C.3; Smith, Sean C.1; Hankel, Marlies1
刊名PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2010
DOI10.1039/c0cp00850h
12期:39页:12711-12718
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
研究领域[WOS]Chemistry ; Physics
关键词[WOS]DIFFERENTIAL CROSS-SECTIONS ; INSERTION REACTION DYNAMICS ; INITIO POTENTIAL SURFACE ; QUANTUM DYNAMICS ; WAVE-PACKET ; D-2 ; SCATTERING ; COLLISIONS
英文摘要We present exact quantum differential cross sections and exact and estimated integral cross sections and branching ratios for the title reaction. We employ a time-dependent wavepacket method as implemented in the DIFFREALWAVE code including all Coriolis couplings and also an adapted DIFFREALWAVE code where the helicity quantum number and with this the Coriolis couplings have been truncated. Our exact differential cross sections at 0.453 eV total energy, one of the experimental energies, show good agreement with the experimental results for one of the product channels. While the truncated calculation present a significant reduction in the computational effort needed they overestimate the exact integral cross sections.
语种英语
WOS记录号WOS:000282643900043
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/142038
专题中国科学院大连化学物理研究所
作者单位1.Univ Queensland, Australian Inst Bioengn & Nanotechnol, Ctr Computat Mol Sci, Brisbane, Qld 4072, Australia
2.Chinese Acad Sci, State Key Lab Mol React Dynam, Dalian Inst Chem Phys, Dalian 116023, Peoples R China
3.Northwestern Univ, Dept Chem, Evanston, IL 60208 USA
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Yang, Huan,Han, Keli,Schatz, George C.,et al. Exact and truncated Coriolis coupling calculations for the S(D-1) plus HD reaction employing the ground adiabatic electronic state[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2010,12(39):12711-12718.
APA Yang, Huan,Han, Keli,Schatz, George C.,Smith, Sean C.,&Hankel, Marlies.(2010).Exact and truncated Coriolis coupling calculations for the S(D-1) plus HD reaction employing the ground adiabatic electronic state.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,12(39),12711-12718.
MLA Yang, Huan,et al."Exact and truncated Coriolis coupling calculations for the S(D-1) plus HD reaction employing the ground adiabatic electronic state".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 12.39(2010):12711-12718.
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