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 ca...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.展开更多
基金Project supported by the National Natural Science Foundation of China.
文摘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.
