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使用含时波包方法 ,在Capecchi和Werner拟合的非绝热耦合势能面上 ,研究了Cl处在自旋轨道基态以及自旋轨道激发态时与H2 反应的活性 ,并且讨论了Coriolis耦合的影响 .计算了某些角动量时的反应几率 .计算结果显示 ,当Cl原子处在自旋轨道激发态与处在基态的H2 的反应活性很小 ,Coriolis耦合在这个反应中起了很小的作用 .
The time-dependent wave packet method was used to study the reaction of Cl with the H2 at the spin-orbital ground state and the spin-orbit excited state on the non-adiabatic coupling potential surface fitted by Capecchi and Werner. The influence of Coriolis coupling was also discussed .The reaction probability of some angular momentum is calculated.The results show that Coriolis coupling plays a minor role in this reaction when the excited state of the Cl atom in the spin orbit and the activity of H2 in the ground state are small .