H+CN体系中平行络合反应的动力学

利用分子反应动力学的经典轨迹法研究化学反应体系已经开展了很多工作，但是，研究长寿命络合物的几何异构体就显得有些困难，主要表现在该方法对几何异构体不容易判别．由于这些原因和计算机时大增，Davis[1]利用经典轨迹法和统计方法相结合，研究了H＋CN和H＋NC体系在固定方位时的长寿命络合物动力学行为，并且采用Murrel等[2]拟合光谱数据的势能函数，该势能函数在HCN和HNC平衡点的频率与实验值相差较大．本文利用经典轨迹法研究了H＋CN产生HCN和HNC平行络合物异构体的分子反应动力学行为，揭示了平行络合反应产生几何异构体的…

Molecular Reaction Dynamics for Parallel Complex Reactions in H+CN System

The parallel complex reactions of H(2S g)+CN(X 2Σ+; V=0,1; J=0)→ HCN (X1Σ+) and HNC(X1Σ+) have been studied by using classical trajectory method. The results show that the two reactions all have not threshold energies. When the vibration state V=0 for CN(X2Σ+), there is not main superior product in HCN and HNC. When V=1 for CN(X2Σ+), HCN is the more superior product. However, it has been discovered that Herschbach rule and the angular momentum rule can been all used in the reaction system, but their using ranges change with initially relative translational energies and vibration states for the reactant CN(X 2Σ+).