一水甲酸锂晶体二阶非线性光学系数的理论计算  

Theoretical Calculations of Second-order Nonlinear Optical Coefficients of HCOOLi·H_2O Crystals MANG

作　　者：莽朝永[1] 吴克琛[1] 林晨升[1] 洒荣建[1] 刘萍[1] 庄伯涛[1] 周张峰 

机构地区：[1]结构化学国家重点实验室中国科学院福建物质结构研究所

出　　处：《Chinese Journal of Structural Chemistry》2002年第4期442-445,共4页结构化学（英文）

基　　金：国家自然科学基金(69978021;20173064);福建省自然科学基金(E990030)

摘　　要：采用有限场方法和含时耦合微扰方法,在6-31+G*基组水平上并考虑了电子相关效应和色散效应的影响,计算了一水甲酸锂晶体的宏观二阶非线性光学极化率和二阶非线性光学系数。其中非线性光学系数d31和d32与Roberts报道的相符,而另一个系数d33则比文献值大。计算结果还表明,在非共振情况下,电子相关效应对非线性光学极化率的影响远远超过了色散效应,同时表明Roberts报道的非线性光学系数比Singh等人报道的更为合理。The second-order nonlinear optical coefficients of lithium formate monohydrate crystals (LFM) have been calculated by both the finite-field MP2 approach and the coupled perturbed Hartree-Fock method at the level of 6-31+G* basis set with the considerations of electron correlation and frequency dispersion. Two of the coefficients, d31 and d32, agree well with the experimental values but another one, d33, is overestimated. The influence of electron correlation on b is much larger than that of frequency dispersion on b. The set of NLO coefficients reported by Roberts is more reasonable than that by Singh et al.

关 键 词：一水甲酸锂晶体 二阶非线性光学系数 理论计算 非线性光学 一阶超极化率 从头算 有限场 含时耦合微扰 

分 类 号：O734[理学—晶体学]