分子动力学模拟方法在非线性光学中的应用

有机分子非线性光学材料在频率转换、电光调制和双光子吸收等方面具有重要的应用.介绍了近年来分子动力学模拟方法在有机分子非线性光学性质理论研究中的主要应用,包括电场极化效应、局域场因子、非线性极化率和双光子吸收等.此外,结合最新的科研工作,介绍了分子动力学模拟方法在溶剂效应和聚集效应研究中发挥的重要作用. 关键词： 分子动力学模拟 溶剂效应 聚集效应 双光子吸收     

Influence of rotational isomerism on two-photon absorption properties of FTC chromophores

The influence of rotational isomerism on the two-photon absorption(TPA) of FTC chromophores has been investigated using the quadratic response theory with the B3LYP functional.Eight rotamers induced by three rotatable single bonds in the molecule are fully optimized,and it is found that their conformational energies are nearly degenerate.Our calculations demonstrate that rotational isomerism has an important effect on the TPA cross sections.For a certain rotamer,the maximum TPA cross section is enhanced significantly.In addition,in the longer wavelength region,the rotational isomerism could lead to a large shift of the TPA position.