摘要
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.
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.
