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The Electronic Structure of Molecular Ion [Mo(qdt)_3]^(2-)(qdp: quinoxaline-2,3-dithiolate)
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作者 Wen LI Jian Ping YE Chen Ho TUNG(Institute of Photographic Chemistry. The Chinese Academy of Sciences. Beijing 100101) 《Chinese Chemical Letters》 SCIE CAS CSCD 1999年第6期503-504,共2页
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 vale... 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. 展开更多
关键词 molybdoenzymes electronic structure quantum chemistry
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