摘要
对一系列液体分子进行了理论计算，运用多元回归分析建立了分子结构与纯液体介质光致克尔常数之间的定量关系，从光与分子作用和分子与分子间相互作用的角度对光致克尔效应进行了探讨。结果表明，纯液体介质的光致克尔常数与分子的前线轨道能级（能隙）、偶极矩和空间内最负的静电势之间存在着良好的线性相关关系。
Ab initio optimizations at HF/6-31G* level and subsequent electrostatic potential calculations have been performed for a group of 53 liquid molecules. Linear correlation of laser(induced Kerr constants for these pure liquids to the theoretical descriptors has been established by using multiple regression, the relationship can be expressed as follows: Brel = (8.0646 (LUMO + 3.6827 (HOMO + 0.8000 ( + 0.5481Vmin + 3.6017 (N=53, R= 0.9775, Sd=0.1408, F=257.66, P<0.0000). The signification of each quantity has been analyzed from the viewpoints of interactions between the laser beams and the liquid molecules as well as intermolecular interactions of the pure liquids.
