| Cr3+离子配合物电子结构和d-d 跃迁谱的研究 |
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| 引用本文： | 刘韩星,李伯符,孙家钟.Cr3+离子配合物电子结构和d-d 跃迁谱的研究[J].物理化学学报,1994,10(11):978-985. |
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| 作者姓名： | 刘韩星 李伯符 孙家钟 |
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| 作者单位： | Advanced Materials Research Institute,Wuhan University of Technology,Wuhan 430070,Institute of Theoretical Chemistry,Jilin University,Changchun 130023 |
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| 摘 要： | 建议了一种采用考虑重叠修正项的多重散射Ｘα自治场方法，结合不可约张量方法求解过渡金属配合物价电子体系多电子Ｓｃｈｒｏｄｉｎｇｅｒ方程的方法，并将其应用到Ｃｒ＾３＋配合物光谱的计算，其计算结果与实验结果的方均根偏差仅１．５ｋｃｍ＾－１，同时分析了Ｘα方法中重叠修正项对配合物电子结构以及光谱计算结果的影响，以及选用的组态对计算结果的影响。
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| 关 键 词： | 重叠模型多重散射Xα自治场方法 不可约张量方法 过渡金属配合物 d-d跃迁能 |
| 收稿时间： | 1993-09-28 |
| 修稿时间： | 1994-01-10 |
Study on Electronic Structure and d-d Excited Energies of Cr~(3+) Complexes |
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| Li Hanxing.Study on Electronic Structure and d-d Excited Energies of Cr~(3+) Complexes[J].Acta Physico-Chimica Sinica,1994,10(11):978-985. |
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| Authors: | Li Hanxing |
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| Institution: | Advanced Materials Research Institute,Wuhan University of Technology,Wuhan 430070|Institute of Theoretical Chemistry,Jilin University,Changchun 130023 |
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| Abstract: | A new way is developed for calculating the d-d excited energies by resolving many-electron Schrodinger equation based on MS-Xα method with overlapping atomic sphere and irreducible tensor method. As its applications, the d-d excited energies of Cr3+ complexes are calculated, and the root-mean-square devitation between calculated and experimental results are about 1.5kcm-1. The influence of overlapping term in MSXα equation on the electronic structure and d-d excited spectra of Cr3+ complexes are discussed. |
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| Keywords: | MS-Xα Irreducible tensor method Transition-metal complex d-d Transition energy |
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