Hai-zhu Sun, Xin-guo Liu, Juan-juan Lv, Hui-rong Liu. Quasi-Classical Trajectory Study on O++DH (v=0, j=0)→OD++H Reaction at Different Collision Energy[J]. Chinese Journal of Chemical Physics , 2010, 23(5): 521-526. doi: 10.1088/1674-0068/23/05/521-526
Citation: Hai-zhu Sun, Xin-guo Liu, Juan-juan Lv, Hui-rong Liu. Quasi-Classical Trajectory Study on O++DH (v=0, j=0)→OD++H Reaction at Different Collision Energy[J]. Chinese Journal of Chemical Physics , 2010, 23(5): 521-526. doi: 10.1088/1674-0068/23/05/521-526

Quasi-Classical Trajectory Study on O++DH (v=0, j=0)→OD++H Reaction at Different Collision Energy

doi: 10.1088/1674-0068/23/05/521-526
Funds:  This work was supported by the National Natu-ral Science Foundation of China (No.10504017 and No.10874104) and the Key Project of Chinese Ministry of Education. (No.206093). Many thanks to Professor Ke-li Han for providing the QCT code of stereo dynam-ics.
  • Received Date: 2010-05-18
  • The quasi-classical trajectory calculations O++DH (v=0, j=0)→OD++H reactions on the RODRIGO potential energy surface have been carried out to study the isotope effect onstereo-dynamics at the collision energies of 1.0, 1.5, 2.0, and 2.5 eV. The distributions of dihedral angle P(φr) and the distributions of P(θr) are discussed. Furthermore, the angular distributions of the product rotational vectors in the form of polar plot in θr and φr are calculated. The differential cross section shows interesting phenomenon that the reaction is dominated by the direct reaction mechanism. Reaction probability and reaction cross section are also calculated. The calculations indicate that the stereo-dynamics properties of the title reactions are sensitive to the collision energy.
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Quasi-Classical Trajectory Study on O++DH (v=0, j=0)→OD++H Reaction at Different Collision Energy

doi: 10.1088/1674-0068/23/05/521-526
Funds:  This work was supported by the National Natu-ral Science Foundation of China (No.10504017 and No.10874104) and the Key Project of Chinese Ministry of Education. (No.206093). Many thanks to Professor Ke-li Han for providing the QCT code of stereo dynam-ics.

Abstract: The quasi-classical trajectory calculations O++DH (v=0, j=0)→OD++H reactions on the RODRIGO potential energy surface have been carried out to study the isotope effect onstereo-dynamics at the collision energies of 1.0, 1.5, 2.0, and 2.5 eV. The distributions of dihedral angle P(φr) and the distributions of P(θr) are discussed. Furthermore, the angular distributions of the product rotational vectors in the form of polar plot in θr and φr are calculated. The differential cross section shows interesting phenomenon that the reaction is dominated by the direct reaction mechanism. Reaction probability and reaction cross section are also calculated. The calculations indicate that the stereo-dynamics properties of the title reactions are sensitive to the collision energy.

Hai-zhu Sun, Xin-guo Liu, Juan-juan Lv, Hui-rong Liu. Quasi-Classical Trajectory Study on O++DH (v=0, j=0)→OD++H Reaction at Different Collision Energy[J]. Chinese Journal of Chemical Physics , 2010, 23(5): 521-526. doi: 10.1088/1674-0068/23/05/521-526
Citation: Hai-zhu Sun, Xin-guo Liu, Juan-juan Lv, Hui-rong Liu. Quasi-Classical Trajectory Study on O++DH (v=0, j=0)→OD++H Reaction at Different Collision Energy[J]. Chinese Journal of Chemical Physics , 2010, 23(5): 521-526. doi: 10.1088/1674-0068/23/05/521-526

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