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基于LEPS势能面, 用三维含时量子波包法对O(3~P)+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.
Based on the LEPS potential energy surface, an accurate kinetic calculation of the O (3 ~ P) + HBr (DBr) reaction was carried out using the three-dimensional time-dependent wavepacket method.The calculated results show that the vibration excitation is effective for this reaction, The excitation has azimuthal effect in a certain energy range.The rate constants and reaction cross-sections of the reaction are calculated, and the calculated values of the rate constants kO + HBr are in good agreement with the experimental values. The comparison of the corresponding results shows that this reaction Has a more obvious isotope effect.