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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 geometry of the MgH2 molecule is optimized by ab initio CCSD (T) method and the aug-cc-pVTZ basis function to obtain the equilibrium geometry and resonance frequency.According to the principles of atomic-molecule reaction statics, the possible electronic states and ground state molecules Dissociation limit, and the analytic potential energy function of MgH ground state molecules is deduced by multi-body expansive theory.