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
Structure of 19 cluster cations for AgPn+ and AumPn+ generated by laser plasma reactions have been designed according to chemical bond and calculated using DV-Xamethod of quantum chemistry. The results show that P ato...Structure of 19 cluster cations for AgPn+ and AumPn+ generated by laser plasma reactions have been designed according to chemical bond and calculated using DV-Xamethod of quantum chemistry. The results show that P atoms always tend to form P4fragInnt, then combine with Au atoms. The ability of Au atoms to form cluster is stronger than Ag atorns. It combines with P4 fragment after forming chain or cluster of Au atoms.In many-nuclear system the 5d2, 6s1 hybrid orbitals of Au atoms overlap to foTm cluster skeleton orbitals with each other, there axe a lot of metallic nonbonding orbitals.展开更多
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Structure of 19 cluster cations for AgPn+ and AumPn+ generated by laser plasma reactions have been designed according to chemical bond and calculated using DV-Xamethod of quantum chemistry. The results show that P atoms always tend to form P4fragInnt, then combine with Au atoms. The ability of Au atoms to form cluster is stronger than Ag atorns. It combines with P4 fragment after forming chain or cluster of Au atoms.In many-nuclear system the 5d2, 6s1 hybrid orbitals of Au atoms overlap to foTm cluster skeleton orbitals with each other, there axe a lot of metallic nonbonding orbitals.
