Ke-jie Shao, Bi-na Fu, Dong H. Zhang. Quasiclassical Trajectory Study of the Reaction of CD4 with O(1D)[J]. Chinese Journal of Chemical Physics , 2015, 28(4): 403-408. doi: 10.1063/1674-0068/28/cjcp1507152
Citation: Ke-jie Shao, Bi-na Fu, Dong H. Zhang. Quasiclassical Trajectory Study of the Reaction of CD4 with O(1D)[J]. Chinese Journal of Chemical Physics , 2015, 28(4): 403-408. doi: 10.1063/1674-0068/28/cjcp1507152

Quasiclassical Trajectory Study of the Reaction of CD4 with O(1D)

doi: 10.1063/1674-0068/28/cjcp1507152
  • Received Date: 2015-07-15
  • Extensive quasiclassical trajectory calculations for the O(1D)+CD4 multichannel reaction were carried out on a new global potential energy surface fit by permutationally invariant polynomials. The product branching ratios, translational energy distributions, and angular distributions of OD+CD3, D+CD2OD/CD3O, and D2+DCOD/D2CO product channels were calculated and compared with the available experimental results. Good agreement between theory and experiment has been achieved, indicating small isotope effects for the title reaction. The O(1D)+CD4 reaction mainly proceeds through the CD3OD intermediate via the trapped abstraction mechanism, with initial abstraction of the D atom rather than the direct insertion, followed by decomposition of CD3OD into various products.
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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Quasiclassical Trajectory Study of the Reaction of CD4 with O(1D)

doi: 10.1063/1674-0068/28/cjcp1507152

Abstract: Extensive quasiclassical trajectory calculations for the O(1D)+CD4 multichannel reaction were carried out on a new global potential energy surface fit by permutationally invariant polynomials. The product branching ratios, translational energy distributions, and angular distributions of OD+CD3, D+CD2OD/CD3O, and D2+DCOD/D2CO product channels were calculated and compared with the available experimental results. Good agreement between theory and experiment has been achieved, indicating small isotope effects for the title reaction. The O(1D)+CD4 reaction mainly proceeds through the CD3OD intermediate via the trapped abstraction mechanism, with initial abstraction of the D atom rather than the direct insertion, followed by decomposition of CD3OD into various products.

Ke-jie Shao, Bi-na Fu, Dong H. Zhang. Quasiclassical Trajectory Study of the Reaction of CD4 with O(1D)[J]. Chinese Journal of Chemical Physics , 2015, 28(4): 403-408. doi: 10.1063/1674-0068/28/cjcp1507152
Citation: Ke-jie Shao, Bi-na Fu, Dong H. Zhang. Quasiclassical Trajectory Study of the Reaction of CD4 with O(1D)[J]. Chinese Journal of Chemical Physics , 2015, 28(4): 403-408. doi: 10.1063/1674-0068/28/cjcp1507152

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