Citation: Wen LI, Jian Ping YE, Chen Ho TUNG. The Electronic Structure of Molecular Ion [Mo(qdt)₃]^2- (qdp:quinoxaline-2,3-dithiolate)[J]. Chinese Chemical Letters, ;1999, 10(6): 503-504. shu

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

Institute of Photographic Chemistry, The Chinese Academy of Sciences, Beijing 100101

Received Date: 14 December 1998

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 E₁, energy.
- Molybdoenzymes,
- electronic structure,
- quantum chemistry
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