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利用BLRS势能面 (SchinkeR .JChemPhys ,1984 ,80 :5510～ 5517)首次对O(1D) +HCl反应进行了精确的三维含时量子波包计算。反应截面的计算结果与经典轨线结果符合得很好 ,反应速率的计算结果与实验结果也符合得非常好
The accurate three-dimensional time-dependent wavepacket calculation of the O (1D) + HCl reaction was first performed using the BLRS potential energy surface (Schinke R.J. ChemPhys, 1984, 80: 5510-5551) The calculated results of the reaction cross sections are in good agreement with the classical trajectory results, and the calculated results of the reaction rates are in good agreement with the experimental results