【摘要】 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.更多还原

【Abstract】 The nonlinear optical properties for polyyne have been calculated by ab initio method and semiempirical method coupled with the finite - field method. A systematic comparison between the results has been carried out. The functional relations between the nonlinear optical properties and the chain length have been obtained by the least squares minimization and the limit values of the nonlinear optical properties per unit cell have also been obtained by extrapolation.更多还原