摘要
本文采用引入外电场微扰的量子化学方法,分别计算了聚乙炔和已三烯三种异构体极化率的取值规律.二种分子异构体的计算结果同为:反式>顺-反式>反-顺式.由此可以推论:二者异构体分子间的色散能或Van der Waals能和介电常数应具有相同的取值规律.
In this paper, we used the quantum chemistry method introduced the external electric field perturbation, to calculate the varying rule about the polarizability magnitudes of the polyacetylene and hexatriene isomers, respectively. the results was following: trans isomer > cis-trans isomer>trans-cis isomer for both. We inferred from these results that the magnitudes of intermolecular Van der Waals force and the dielectric Constances of these isomers would have same varying rule.
