| 角度重叠模型的应用 Ⅰ.计算过渡金属配合物电子光谱的微机程序 |
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| 引用本文： | 豆育升,秦子斌. 角度重叠模型的应用 Ⅰ.计算过渡金属配合物电子光谱的微机程序[J]. 无机化学学报, 1987, 3(4): 143-149 |
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| 作者姓名： | 豆育升 秦子斌 |
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| 作者单位： | 西北大学化学系，武汉大学化学系 西安 |
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| 摘 要： | 按照角度重叠模型,用FORTRAN语言编写了计算过渡金属配合物电子光谱的微机程序。
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| 关 键 词： | 角度重叠模型 微机程序 电子光谱 |
| 收稿时间： | 1986-11-04 |
APPLICATIONS OF ANGULAR OVERLAP MODEL I. MICROCOMPUTER PROGRAM FOR CALCULATIMG ELECTRONIC SPECTRA OF COMPLEXES OF TRANSITION METALS |
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| Dou Yusheng and Qin Zibin. APPLICATIONS OF ANGULAR OVERLAP MODEL I. MICROCOMPUTER PROGRAM FOR CALCULATIMG ELECTRONIC SPECTRA OF COMPLEXES OF TRANSITION METALS[J]. Chinese Journal of Inorganic Chemistry, 1987, 3(4): 143-149 |
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| Authors: | Dou Yusheng and Qin Zibin |
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| Affiliation: | Department of Chemistry, Northwest University, Xian and Department of Chemistry, Wuhan University, Wuhan |
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| Abstract: | A microcomputer program for calculating the energy of electronic transitions of complexes of transition metals has been written in FORTRAN language. The model that is used in the program is angular overlap model (AOM). The perturbation Hamiltionian operator for a system contains the angular overlap operator, the electron repulsion operator and the spin-orbital coupling operator. The basis functions that are used in the program are |a|LSJMJ > . this program can be used to determine the angular overlap parameters of a system by fitting its electronic spectroscopy. |
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| Keywords: | angular overlap model microcomputer program electronic spectrum |
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