论文部分内容阅读
在ZINDO方法的基础上,按完全态求和公式编制了计算分子的二阶非线性光学系数张量元β_(ijk)的程序,并以此为基础计算了BNPT-DTO,BNPT-DTT分子二次谐波条件下的二阶非线性光学系数,从分子水平研究了其分子的光学倍频性质及分子倍频与晶体宏观倍频的关系,计算结果较好地说明了实验现象.
Based on the ZINDO method, a program of calculating the second-order nonlinear optical tensor element β_ (ijk) of molecules is compiled according to the complete state summation formula. Based on this, the calculations of the second harmonic of BNPT-DTO and BNPT-DTT molecules The second-order nonlinear optical coefficients under the condition of wave were used to study the relationship between the optical frequency-doubling properties and the molecular doubling frequency of the molecule at the molecular level. The calculation results illustrate the experimental phenomena well.