An exact three-dimensional time-dependent quantum wave packet was employed to calculate the O(3P) +HBr(DBr) reaction using a generalized London-Ering-Polanyi-Sato(LEPS) potential energy surface. The results showed that vibrational excitation is effective for the reaction, and rotational excitation has an orientational effect in definite energy range. The rate constants and the reaction cross sections for the title reactions have been computed, the calculated rate constants ko+HBr agreed well with experimental data. By comparing with relevant results, it can be found that the kinetic isotopic effects of the reaction are relatively obvious.%基于LEPS势能面,用三维含时量子波包法对O(3P)+HBr(DBr)反应进行了准确的动力学计算.计算的结果表明,振动激发对这个反应是有效的,而转动激发在某一能量范围内具有方位效应.计算得到了该反应的速率常数和反应截面,速率常数kO+HBr的计算值同实验值符合得很好.通过对相应结果的对比,可以发现这个反应具有比较明显的同位素效应.
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