DV-X_α METHOD FOR CALCULATING d-d LIGAND-FIELD SPECTRA AND ITS APPLICATION TO(CrF_6)^(3-)

DV-X_α METHOD FOR CALCULATING d-d LIGAND-FIELD SPECTRA AND ITS APPLICATION TO(CrF_6)^(3-)

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摘要 By extending the usual DV-Xα calculation and applying Bird’s ligand-field theory, wepresent a theoretical method for calculating d-d ligand-field spectra of transition-metal com-plexes. Comparison between the calculated d-d ligand-field spectrum and the experimental （orother theoretical） results of cluster （CrF6）3- shows that this method is convenient and ef-fective. By extending the usual DV-X_α calculation and applying Bird's ligand-field theory, wepresent a theoretical method for calculating d-d ligand-field spectra of transition-metal com-plexes. Comparison between the calculated d-d ligand-field spectrum and the experimental (orother theoretical) results of cluster (CrF_6)^(3-) shows that this method is convenient and ef-fective.

作者杨金龙夏上达汪克林

机构地区 Department of Physics and Center for Fundamental Physics

出处《Science China Mathematics》 SCIE 1991年第7期803-813,共11页 中国科学：数学（英文版）

基金 Project supported by the National Natural Science Foundation of China.

关键词 TRANSITION-METAL complex DV-X_a METHOD LIGAND-FIELD theory d-d LIGAND-FIELD spectrum. transition-metal complex, DV-X_a method ligand-field theory d-d ligand-field spectrum.

分类号 N [自然科学总论]

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Science China Mathematics

1991年第7期

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DV-X_α METHOD FOR CALCULATING d-d LIGAND-FIELD SPECTRA AND ITS APPLICATION TO(CrF_6)^(3-)

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