Quantum dynamics of the D-2+OH reaction

作者：Zhang DH^*; Yang MH; Lee SY

来源：Journal of Chemical Physics, 2002, 116(6): 2388-2394.

DOI：10.1063/1.1433962

This paper presents fully converged integral cross sections for the D-2(j(1)=0,2,4)+OH(j(2)=0,2,4)-->HOD+D reaction on the YZCL2 potential energy surface. It is found that the influence of reagent rotation excitation on reactivity is relatively mild compared with that of the D-2 vibration excitation, but is fairly important to the thermal rate constant at low temperature. In general, the OH rotation excitation tends to hinder the reaction, and the D-2 rotation excitation tends to enhance the reactivity. The simultaneous reagent rotation has some correlated effect, with the influence of the D-2 rotation excitation considerably dependent on the OH rotation excitation. It is also found that the reaction is strongly dependent on j(12) (the coupled angular momentum between j(1) and j(2)), K-0 (the projection of the reagent rotation on the body fixed axis), and the parity of the system, in particular for either the OH or D-2 rotationally excited initial states, but this dependence becomes relatively weaker as the collision energy increases. Excellent agreement achieved between theory and experiment on the thermal rate coefficients for temperatures up to 400 K clearly shows that the YZCL2 potential energy surface is capable of producing "quantitatively" accurate results for the title reaction.

• 出版日期2002-2-8