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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。
Using the finite field method and the time-dependent coupling perturbation method, the influence of the electron-dependent and dispersion effects on the 6-31 + G * basis set is considered. The macroscopic second-order nonlinear optical polarizer Rate and second-order nonlinear optical coefficient. The nonlinear optical coefficients d31 and d32 are in agreement with those reported by Roberts, while the other coefficient d33 is larger than the literature value. The calculated results also show that the effect of electron correlation on the nonlinear optical polarizability far exceeds the dispersion effect under non-resonant conditions, and the non-linear optical coefficient reported by Roberts is more reasonable than that reported by Singh et al.