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| In this paper, a full quantum mechanical (QM) wave-packet m- ethod was used to study the effects of initial rotational quan- tum state excitations including non-zero total angular mo- menta for the H(2S)+NH(X3Σ-)→N(4S) + H2(X1Σg+) reaction system. Initial-state-specific reaction probabilities (RPs), integral cross sections (ICSs) and rate constants (RCs) averaged over all k states considered for rotational quantum number j from 0 to 6 are given, where k is the projection of diatomic rotational angular momentum onto the body fixed z axis. In general, rotational excitations enhance the reactivity comparing with that of the ground state in high energy region, while it depends on the initial states in low energy re- gion. At room temperature, the thermal RC averaged over 7 rotational states is slightly larger than that of the experimen- tal measurement. However, if more initial rotational states are taken into account, the agreement will be bettert. |
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| Keywords:Reaction dynamics; NHH; Rotational excitations; Thermal rate constant; Room temperature |
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