呋喃同系物C4H4X(X=O,S,Se,Te)三阶非线性光学性质的理论方法比较研究
Journal of Molecular Science（2004）
Abstract
用ab initio HF,MP2和DFT三种方法的计算结果,根据完全态求和公式自编程序计算了呋喃同系物的三阶非线性光学极化率.结果表明随着杂原子序数的增大,体系的三阶非线性极化率也随着增大,从对称性出发,利用二态模型讨论了体系光学非线性增大的原因.
MoreKey words
Nonlinear Optical Materials,Computational Chemistry
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