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在用多体项展式方法建立HDO分子解析势能函数的基础上,用准经典轨线(Quasiclassicaltrajectory,QCT)方法,研究了碰撞体系D+OH(A~2∑~+,v=0,j=0)在5个产物通道上的动力学特点。结果表明:即使碰撞能量较低,D+OH(A~2∑~+,v=0,j=0)也不能形成长寿命络合物;交换反应D+OH→DH+O和D+OH→DO+H能在较宽的碰撞能量范围内发生,且均为无阈能的放热反应,但其发生的几率不同,前者的反应截面明显大于后者;当碰撞能量进一步增大时(例如达到334.72 kJ/mol),碰撞将诱导体系完全离解。
Based on the potential energy function of HDO molecules established by multi-body expansion method, the collisional system D + OH (A ~ 2Σ ~ +, v = 0, j) is studied by Quasiclassicaltrajectory (QCT) = 0) kinetics on five product channels. The results show that long-lived complexes can not be formed by D + OH (A ~ 2Σ ~ +, v = 0, j = 0) even with low collision energies; exchange reaction D + OH → DH + O and D + OH → DO + H can occur within a wide range of collision energies, and both are exothermic reactions without threshold energy, but their chances of occurrence are different. The reaction cross section of the former is obviously larger than that of the latter. When the collision energy is further increased For example up to 334.72 kJ / mol), the collision completely dissociates the induction system.