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用密度泛函理论(DFT)方法,在B3LYP／6-31G(d)水平上对聚乙烯类单体进行优化计算,得到四极矩参数Qii,用线性回归方法建立了四极矩参数Qii与聚合物的摩尔折射率RLL,摩尔抗磁化率x,摩尔体积V(298 K),摩尔等张体积Ps,摩尔吸收常数色散分量Fd,摩尔热分解函数Yd,1/2等6种性能的定量关系。计算值与实验值的相关系数(R)分别是:RLL为0．992,x 为0．974,V(298 K)为0．968,Ps为0．963,Fd为0．954,Yd,1/2为0．929．结果表明,四极矩是建立聚乙烯类结构-性能定量关系(QSPR)的一个重要参数。
The density functional theory (DFT) method was used to optimize the polyethylene monomer at the B3LYP / 6-31G (d) level to obtain the quadrupole moment Qii. The quadratic polar parameters Qii and The quantitative determination of 6 properties of polymer such as molar refractive index RLL, molar anti-magnetic susceptibility x, molar volume V (298 K), molar equivalent volume Ps, molar absorption constant dispersion Fd, molar thermal decomposition function Yd, 1/2 relationship. The correlation coefficient (R) between the calculated value and the experimental value is: RLL is 0.992, x is 0.974, V (298 K) is 0.968, Ps is 0.963, Fd is 0.954, Yd, 1/2 is 0.929. The results show that the quadrupole moment is an important parameter for establishing the structure-property relationship (QSPR) of polyethylene.