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

作　　者：Wen LI Jian Ping YE Chen Ho TUNG(Institute of Photographic Chemistry. The Chinese Academy of Sciences. Beijing 100101) 

出　　处：《Chinese Chemical Letters》1999年第6期503-504,共2页中国化学快报（英文版）

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.

关 键 词：Molybdoenzymes electronic structure quantum chemistry 

分 类 号：O626[理学—有机化学]