LCAO—晶场轨道理论  

THE THEORY OF LCAO-CRYSTAL FIELD ORBIT

作　　者：张国营[1,2] 杨桂林[1,2] 

机构地区：[1]山东枣庄师专物理系 [2]南京大学物理系

出　　处：《南京大学学报（自然科学版）》1997年第3期351-356,共6页Journal of Nanjing University（Natural Science）

摘　　要：给出一种新的晶场模型即ＬＣＡＯ—晶场轨道理论．该理论包括了奇宇称晶场的贡献及作为特殊情况的强场近似、弱场近似等．作为例子，我们将该模型用于ＣａＦ２、ＳｒＦ２晶体中Ｃｅ３＋离子晶场能级计算，与弱场情况比较，结果有明显地改进．In this paper, a new crystal field model-the theory of LCAO-crystal field orbit is presented. THe theory includes the contribution of the odd parity crystal field and may be transited to the strong field or the weak field approximation. The energy levels of the crystal field of Ce 3+ ion are calculated by the use of the new model in CaF 2 and SrF 2. The theoretical results are better than those of the general crystal field theory.

关 键 词：晶场理论 寄宇称晶场 晶场轨道理论 LCAO 晶体 

分 类 号：O737[理学—晶体学]