DICP OpenIR
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
Source PublicationPHYSICAL CHEMISTRY CHEMICAL PHYSICS
2010
DOI10.1039/c0cp00850h
Volume12Issue:39Pages:12711-12718
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordDIFFERENTIAL CROSS-SECTIONS ; INSERTION REACTION DYNAMICS ; INITIO POTENTIAL SURFACE ; QUANTUM DYNAMICS ; WAVE-PACKET ; D-2 ; SCATTERING ; COLLISIONS
AbstractWe 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.
Language英语
WOS IDWOS:000282643900043
Citation statistics
Cited Times:22[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/142115
Collection中国科学院大连化学物理研究所
Affiliation1.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
Recommended Citation
GB/T 7714
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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