The mode specificity plays an important role in understanding the fundamental reaction dynamics. This work reports a theoretical study of the rotational mode specificity of the reactant CHD3(JK) in the prototypical hydrocarbon oxidation reaction O(3P)+CHD3→OH+CD3. The time-dependent quantum wave packet method combined with a seven-dimensional reduced model is employed to calculate the reaction probability on an accurate potential energy surface. The obtained reaction probability depends on the values of both K and Ktot with PKtot = K = 0 > PKtot = K = J > PKtot = J,K = 0 = PKtot = 0,K = J. This observation can be well rationalized by the reactant alignment pictures. Rotational excitations of CHD3 up to the angular momentum quantum number J = 4 have a very weak enhancement effect on the reaction except for the state (J = 4, K = 0). In addition, the rotationally excited states of CHD3 with K = 0 promote the reaction more than those with K = J. The quantum dynamics calculations indicate that the K = 0 enhancements are mainly caused by the contributions from the components with K = Ktot = 0. The components correspond to the tumbling rotation of CHD3, which enlarges the range of the reactive initial attack angles.
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