摘要
采用引入外电场微扰的量子化学CNDO／2方法，计算了不同构型氯代聚并苯同系物的电子极化率，并采用AM1方法得到了它们的能量，比较了它们的稳定性、能量和电子极化率随结构单元增加的变化规律．
In this paper, the quantum chemistry CNDO/2 introduced with external electric field perturbation was used to calculate the electronic polarizability of polyacence homologue substituted by chlorine, which comprises seven structures. Their energies were obtained by using AM1 method. Their stability, energies and changing regulation of electronic polariz-ability with the increase of structure unit were compared with each other.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
1997年第8期1350-1352,共3页
Chemical Journal of Chinese Universities
基金
国家自然科学基金
关键词
电子极化率
CNDO
氯代聚并苯
稳定性
同系物
External electric field perturbation, Electronic polarizability, Polyacence substituted by chlorine
