OCl_2分子基态势能曲线的从头算研究

The ab initio study of potential energy curve on molecular ground state

采用三重激发耦合族理论(CCSD),使用多种基组对OCl2分子基态结构进行几何优化,选出最优基组6-311G(2df)对OCl2分子的离解能、谐振频率和力常数等进行了计算,其结果与实验值符合很好.在此基础上推导出OCl2分子基态的多体展式势能函数,其等值势能曲线正确反应了OCl2分子的结构特征及势阱深度,进一步讨论了Cl+OCl和O+ClCl分子反应的势能面特征.这些结果可用于微观反应动力学的研究.

CCSD method was used to optimize the possible ground-state structures of OC12 molecule with the multiple basis sets. The dissociation energy ,the harmonic frequency and force constants has been calculated with the 6-311G（2df） basis sets respectively, and agree with experimental values. The potential energy functions of OC12 has been derived from the many-body expansion theory. The potential energy diagram have been verified structure characteristics and potential depth. From this, the characteristics of Cl＋OCl and O＋ClCl based on molecular reaction potential energy surface was discussed,which can describe molecular reaction dynamics successfully.