引用本文:
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.
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.
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.
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 E1, energy.
English
The Electronic Structure of Molecular Ion [Mo(qdt)3]2- (qdp:quinoxaline-2,3-dithiolate)
Abstract:
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.
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Key words:
- Molybdoenzymes
- / electronic structure
- / quantum chemistry
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