The Electronic Structure of Molecular Ion Mo(qdt)_3^(2-)(qdp: quinoxaline-2,3-dithiolate)

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.