A new method DV-X<sub>α</sub>-HF is proposed. The DV-X<sub>α</sub>-HF study of the cluster （BeCrO<sub>6</sub>）<sup>7</sup>-is reported for the first time. The single...A new method DV-X<sub>α</sub>-HF is proposed. The DV-X<sub>α</sub>-HF study of the cluster （BeCrO<sub>6</sub>）<sup>7</sup>-is reported for the first time. The single-electron energy eigenvalues, the crystal field sep-aration parameter 10D<sub>q</sub> and charge transfer transition energy are given. The DV-X<sub>α</sub>-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<sub>α</sub> wavefunction and double-electronoperator will probably provide a simple and effective method for the multiplet calculationof clusters.展开更多
文摘A new method DV-X<sub>α</sub>-HF is proposed. The DV-X<sub>α</sub>-HF study of the cluster （BeCrO<sub>6</sub>）<sup>7</sup>-is reported for the first time. The single-electron energy eigenvalues, the crystal field sep-aration parameter 10D<sub>q</sub> and charge transfer transition energy are given. The DV-X<sub>α</sub>-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<sub>α</sub> wavefunction and double-electronoperator will probably provide a simple and effective method for the multiplet calculationof clusters.
