Cr^(4+)∶YAG能级结构的全量子力学计算

Quantum calculations on the energy levels structure of the CrO_4^(4-) impurity in Cr∶Ca∶YAG

采用基于分子轨道理论CIS(ConfigurationInteractionofSinglySubstitution)的全量子力学方法计算了掺杂Ca和Cr离子的YAG晶体中 [CrO4 ]4 -团簇离子的能级结构。结果给出了Cr4 + 团簇 2 0个谱项能级随Cr -O键距的变化 ,对比表明在间距为 173pm时 。

Based on the model of CrO 4- 4( D 2d ) cluster and without the potential of external crystal lattice field, the CI Single(Configuration Interaction of Singly Substitution)molecular orbital theoretical method of ab initio quantum mechanical method and basis stets 6-31++g  for Cr and O atoms have been used to calculate the energy level structures of Cr 4+ ion in the yttrium aluminum garnet crystal codopant with Ca 2+ and Cr 3+ ion(Cr∶Ca∶YAG). 20 energy levels including the ground state are worked out with the different Cr-O bonding distances. The results show that the calculation optical absorption energy levels of R Cr-O =173 pm in the visible and near infrared range are in good agreement with the corresponding experimental absorption.