摘要
The calculations on the ground state and two excited states3B2,BIB2 of MgH2 system are carried out by using (Second Order Configuration Interaction)method.For each state,the electronic structure and related properties are investigated,The vibration and localization analyses are also performed.The reasonable explanations of bending geometries for the excited states are given.
The calculations on the ground state and two excited states3B2,BIB2 of MgH2 system are carried out by using (Second Order Configuration Interaction)method.For each state,the electronic structure and related properties are investigated,The vibration and localization analyses are also performed.The reasonable explanations of bending geometries for the excited states are given.
基金
Project supported by the National Natural Science Foundation of China
