具有大分子第一超极化率的有机发色团的从头算研究

Ab Initio Study on Organic NLO Chromophores with Large Molecular First Hyperpolarizabilities

用HF/6-31G方法对设计的14种D-π-A共轭分子进行了几何优化,然后用含时Harteer-Fork(TDHF)方法计算了这些分子的第一超极化率β,并讨论了分子的第一超极化率与分子结构之间的关系.结果表明,具有高度离域的共轭体系及强的吸电子和供电子基团导致分子具有大的第一超极化率.

The HF/6-31G calculations are conducted to optimize the molecular structures of 14 D-π-A conjugated molecules. The static electronic first hyperpolarizabilities （β） of these molecules are computed with the time-dependent Hartree-Fork（TDHF） method and the relationship between the fl values and molecular structures is discussed. Results indicate that molecule units containing highly delocalized conjugated system and strong electron acceptor and electron donor lead to molecules＇ large molecular first hyperpolarizabilities.