MgH_2基态分子结构与势能函数(英文)

Structure and Potential Energy function of MgH_2

用从头算CCSD(T)方法和aug-cc-pVTZ基函数对MgH2分子的结构进行优化,得到其平衡几何构型和谐振频率.根据原子分子反应静力学原理得到可能的电子状态和基态分子的离解极限.并用多体展式理论导出MgH基态分子的解析势能函数.

The equilibrium geometry of MgH2 molecule has been calculated by using the high ab initio level CCSD（T） method and aug-cc-pVTZ basis. The possible electronic state and its reasonable dissociation limit for the ground state of MgH2 molecule is determined based on atomic and molecular reaction statics. The analytic potential energy function of MgH2（ X^1∑R^＋） molecule was derived by many-body expansion theory.