金属有机配合物晶体中倍频基团的结构优化

Optimation of the Structure of the Frequency Doubling Function Group for Organometallic Complex Crystals

着重讨论该类晶体材料电子结构和分子结构的优化，发现由某些不同类型的配位键构成的八面体构型和四面体构型的配合物均有可能具有一定的倍频效应。

Some organometallic complexes which belong to a type of potential nonlinear optical have been discovered. To make a systematic expleration for new organometallic complexes exhibiting large second harmonic generation effect and good comprehensive properties,it is necessary to probe deeply into the relationship between the frequency dorbling property and the structure. This paper focuses on the optimation of electronic structure and molecular structure for organometallie complex crystals. It is found that the complex of the tetrahedral configuration amd octahedral configuration consists of different types of coordinate bond,which is possibly possessed of a certain frequency doubling effect.