摘要
The electronic structure of the molecular ion has been calculated by DV-Xα method.The calculated nitrogen atomic charge is high in negative. The frontier molecular orbitals are mainly composed of Mo and S atomic valence orbitals. Total density of state reveals that there are wide bands below and above the Ef energy.
The electronic structure of the molecular ion has been calculated by DV-Xα method.The calculated nitrogen atomic charge is high in negative. The frontier molecular orbitals are mainly composed of Mo and S atomic valence orbitals. Total density of state reveals that there are wide bands below and above the Ef energy.
