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Quasiclassical Trajectory Studies of the O(P-3)+CX4(v(k)=0, 1) -> OX(v)+CX3(n(1)n(2)n(3)n(4)) [X = H and D] Reactions on an Ab Initio Potential Energy Surface
Czako, Gabor1; Liu, Rui2; Yang, Minghui2; Bowman, Joel M.3,4; Guo, Hua5
2013-08-01
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY A
Volume117Issue:30Pages:6409-6420
SubtypeArticle
AbstractWe report quasiclassical trajectory calculations of the integral and differential cross sections and the mode-specific product state distributions for the "central-barrier" O(P-3) + CH4/CD4(v(k) = 0, 1) [k = 1, 2, 3, 4] reactions using a full-dimensional ab initio potential energy surface. The mode-specific vibrational distributions for the polyatomic methyl products are obtained by doing a normal-mode analysis in the Eckart frame, followed by standard histogram binning (HB) and energy-based Gaussian binning (1GB). The reactant bending excitations slightly enhance the reactivity, whereas stretching excitations activate the reaction more efficiently. None of the reactant vibrational excitations is as efficient as an equivalent amount of translational energy to promote the reactions. The excitation functions without product zero-point energy (ZPE) constraint are in good agreement with previous 8-dimensional quantum mechanical (QM) results for the ground-state and stretching-excited O + CH4 reactions, whereas for the bending-excited reactions the soft ZPE constraint, which is applied to the sum of the product vibrational energies, provides better agreement with the QM cross sections. All angular distributions show the dominance of backward scattering indicating a direct rebound mechanism, in agreement with experiment. The title reactions produce mainly OH/OD(v = 0) products for all the initial states. HB significantly overestimates the populations of OH/OD(v = 1), especially in the energetic threshold regions, whereas 1GB provides physically correct results. The CH3/CD3 vibrational distributions show dominant populations for ground (v = 0), umbrella-excited (v(2) = 1, 2), in-plane-bending-excited (v(4) = 1), and v(2) + v(4) methyl product states. Neither translational energy nor reactant vibrational excitation transfers significantly into product vibrations.
WOS HeadingsScience & Technology ; Physical Sciences
DOI10.1021/jp4038107
WOS KeywordCHLORINE ATOM ; DYNAMICS ; O(P-3) ; QUANTUM ; METHANE ; EXCITATION ; CH4+O(P-3) ; STATE ; MODEL ; BOND
Indexed BySCI
Language英语
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS IDWOS:000322807300003
Citation statistics
Cited Times:39[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.wipm.ac.cn/handle/112942/938
Collection理论与交叉研究部
Affiliation1.Eotvos Lorand Univ, Inst Chem, Lab Mol Struct & Dynam, H-1518 Budapest 112, Hungary
2.Chinese Acad Sci, Wuhan Inst Phys & Math, Wuhan Ctr Magnet Resonance, Key Lab Magnet Resonance Biol Syst,State Key Lab, Wuhan 430071, Peoples R China
3.Emory Univ, Cherry L Emerson Ctr Sci Computat, Atlanta, GA 30322 USA
4.Emory Univ, Dept Chem, Atlanta, GA 30322 USA
5.Univ New Mexico, Dept Chem & Chem Biol, Albuquerque, NM 87131 USA
Recommended Citation
GB/T 7714
Czako, Gabor,Liu, Rui,Yang, Minghui,et al. Quasiclassical Trajectory Studies of the O(P-3)+CX4(v(k)=0, 1) -> OX(v)+CX3(n(1)n(2)n(3)n(4)) [X = H and D] Reactions on an Ab Initio Potential Energy Surface[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2013,117(30):6409-6420.
APA Czako, Gabor,Liu, Rui,Yang, Minghui,Bowman, Joel M.,&Guo, Hua.(2013).Quasiclassical Trajectory Studies of the O(P-3)+CX4(v(k)=0, 1) -> OX(v)+CX3(n(1)n(2)n(3)n(4)) [X = H and D] Reactions on an Ab Initio Potential Energy Surface.JOURNAL OF PHYSICAL CHEMISTRY A,117(30),6409-6420.
MLA Czako, Gabor,et al."Quasiclassical Trajectory Studies of the O(P-3)+CX4(v(k)=0, 1) -> OX(v)+CX3(n(1)n(2)n(3)n(4)) [X = H and D] Reactions on an Ab Initio Potential Energy Surface".JOURNAL OF PHYSICAL CHEMISTRY A 117.30(2013):6409-6420.
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