| Optimal procedure for fitting the magnetic susceptibility vs J couplings |
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| 作者姓名： | LI Wenjie HONG Maochun CAO Rong KANG Beisheng LIU Hanqin YANG Xiping |
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| 作者单位： | 1. State Key Laboratory of Structural Chemistry and Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, China; 2. Radio Engineering Department, Fuzhou University, Fuzhou 350002, China;,State Key Laboratory of Structural Chemistry and Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, China;,State Key Laboratory of Structural Chemistry and Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, China;,Department of Chemistry, Zhongshan University, Guangzhou 510275, China,Department of Chemistry, Zhongshan University, Guangzhou 510275, China,State Key Laboratory of Structural Chemistry and Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, China |
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| 摘 要： | To provide efficiency in calculating the energy-levels of paramagnetic spin clusters with high nuclear -ity, a fitting program of irreducible tensor operator is developed for the calculation of / couplings. An optimal data-access process is given, which greatly enhances the computational aspects of such modeling. Upon the program's application, the coupling constants of the moderate-sized clusters are fitted automatically by the least-squares calculations in PCs.
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| 关 键 词： | irreducible tensor operator high-nuclearity spin cluster coupling interactions data-access Heishenberg-Dirac-van Vleck model. |
Optimal procedure for fitting the magnetic susceptibility vs J couplings |
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| LI Wenjie,HONG Maochun,CAO Rong,KANG Beisheng,LIU Hanqin,YANG Xiping.Optimal procedure for fitting the magnetic susceptibility vs J couplings[J].Progress in Natural Science,2000,10(9):667-673. |
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| Authors: | LI Wenjie HONG Maochun CAO Rong KANG Beisheng LIU Hanqin YANG Xiping |
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| Institution: | 1. State Key Laboratory of Structural Chemistry and Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, China; 2. Radio Engineering Department, Fuzhou University, Fuzhou 350002, China;,State Key Laboratory of Structural Chemistry and Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, China;,State Key Laboratory of Structural Chemistry and Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, China;,Department of Chemistry, Zhongshan University, Guangzhou 510275, China,Department of Chemistry, Zhongshan University, Guangzhou 510275, China,State Key Laboratory of Structural Chemistry and Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, China |
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| Abstract: | To provide efficiency in calculating the energy-levels of paramagnetic spin clusters with high nuclear -ity, a fitting program of irreducible tensor operator is developed for the calculation of / couplings. An optimal data-access process is given, which greatly enhances the computational aspects of such modeling. Upon the program's application, the coupling constants of the moderate-sized clusters are fitted automatically by the least-squares calculations in PCs. |
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| Keywords: | irreducible tensor operator high-nuclearity spin cluster coupling interactions data-access Heishenberg-Dirac-van Vleck model |
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