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对聚炔体系的非线性光学性质用从头算方法和半经验方法与有限场方法结合进行了计算并对这两种方法的结果进行了系统的比较.用最小二乘方法拟合得到了其非线性光学性质与聚合物链长的函数关系,并通过外推得到了平均每个单胞非线性光学性质的极限值.
The non-linear optical properties of the polyacetylene system were calculated by both ab initio method and semi-empirical method in combination with the finite field method, and the results of these two methods were compared systematically.The least-square method was used to get the non-linear optical properties Linear optical properties as a function of polymer chain length, and by extrapolation the average per unit cell non-linear optical properties of the limit value.