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
A new method DV-X_α-HF is proposed. The DV-X_α-HF study of the cluster (BeCrO_6)~7-is reported for the first time. The single-electron energy eigenvalues, the crystal field sep-aration parameter 10D_q and charge tra...A new method DV-X_α-HF is proposed. The DV-X_α-HF study of the cluster (BeCrO_6)~7-is reported for the first time. The single-electron energy eigenvalues, the crystal field sep-aration parameter 10D_q and charge transfer transition energy are given. The DV-X_α-HFmethod is also generalized to the multiplet calculation and configuration mixture. The calcu-lated values are in good agreement with the absorption spectrum experiments of laser crystalalexandrite. It is obvious that the combination of DV-X_α wavefunction and double-electronoperator will probably provide a simple and effective method for the multiplet calculationof clusters.展开更多
The electronic structures of TIBaCaCuO, BiSrCaCuO and XBaCuO (X = Y,Nd, DY) systems were calculated using DV-Xa method. According to the calculated results, the relationships between electronic structures and supercon...The electronic structures of TIBaCaCuO, BiSrCaCuO and XBaCuO (X = Y,Nd, DY) systems were calculated using DV-Xa method. According to the calculated results, the relationships between electronic structures and superconducting properties were studied, and some experimental facts were explained.展开更多
The metal alkoxides are very important in the following two respects: (ⅰ) In contrary with the ordinary pi-acceptor ligands which can stabilize metal ions in low oxidation states, the alkoxide ligands can stabilize d...The metal alkoxides are very important in the following two respects: (ⅰ) In contrary with the ordinary pi-acceptor ligands which can stabilize metal ions in low oxidation states, the alkoxide ligands can stabilize d-electron poor metals in high oxidation state. Steric control of coordination number of the central metal ion and the binding sites with展开更多
Applying calculation method in alloy design should be an important tendency due to its characters of inexpensive cost, high efficiency and prediction. DOS calculations of AuSn, AsSn and SbSn Sn- based alloys have ...Applying calculation method in alloy design should be an important tendency due to its characters of inexpensive cost, high efficiency and prediction. DOS calculations of AuSn, AsSn and SbSn Sn- based alloys have been investigated by employing DV - Xa method, in which different cluster models were adopted to calculate electron structure.It is proved that some regulations must be taken into ac- count in order to carry out alloy design calculation successfully,which are described in this paper in detail.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.
文摘A new method DV-X_α-HF is proposed. The DV-X_α-HF study of the cluster (BeCrO_6)~7-is reported for the first time. The single-electron energy eigenvalues, the crystal field sep-aration parameter 10D_q and charge transfer transition energy are given. The DV-X_α-HFmethod is also generalized to the multiplet calculation and configuration mixture. The calcu-lated values are in good agreement with the absorption spectrum experiments of laser crystalalexandrite. It is obvious that the combination of DV-X_α wavefunction and double-electronoperator will probably provide a simple and effective method for the multiplet calculationof clusters.
文摘The electronic structures of TIBaCaCuO, BiSrCaCuO and XBaCuO (X = Y,Nd, DY) systems were calculated using DV-Xa method. According to the calculated results, the relationships between electronic structures and superconducting properties were studied, and some experimental facts were explained.
基金Project supported by the National Natural Science Foundation of China
文摘The metal alkoxides are very important in the following two respects: (ⅰ) In contrary with the ordinary pi-acceptor ligands which can stabilize metal ions in low oxidation states, the alkoxide ligands can stabilize d-electron poor metals in high oxidation state. Steric control of coordination number of the central metal ion and the binding sites with
文摘Applying calculation method in alloy design should be an important tendency due to its characters of inexpensive cost, high efficiency and prediction. DOS calculations of AuSn, AsSn and SbSn Sn- based alloys have been investigated by employing DV - Xa method, in which different cluster models were adopted to calculate electron structure.It is proved that some regulations must be taken into ac- count in order to carry out alloy design calculation successfully,which are described in this paper in detail.
