OClO分子基态的结构与势能函数研究

The Study of the Structure and Potential Energy Function for Ground State OClO Molecule

用密度泛函理论的B3LYP方法,采用6-311++G(3df)全电子基函数,对OClO分子体系的结构进行了优化.OClO分子的基态为双重态的C2V构型,其电子状态为2B1,使用多体展式理论导出了势能函数的参数,进而给出了OClO分子基态势能函数的解析表达式,其势能面准确地复现了平衡态的结构特征.在ClO(X2∏)+O(3Pg)→OClO(X2B1)通道上存在一个鞍点,垒高约为2.648 eV,与实验值2.505eV接近.

Density functional methods （B3LYP） with basis set denoted as 6 -311 ＋ ＋ G（3df） has been used to optimize the possible structure of OC10 molecule. The results show that the ground state of OClO is C2v symmetry and 2B, state. The analytical potential energy function for OClO has been derived by using many - body expansion method, which was successfully used for describing the structure character of OClO ground state molecule. There is a saddle point in dissociation channel CIO （ X2∏） ＋ O （ 3^Pg ）→OClO （ X^2B1）- The energy barrier is 2. 648 eV, which is close to the experimental value of 2.505 eV.