摘要
本文采用引入外场微扰的ＣＮＤＯ／Ｓ—ＣＩ方法计算了一系列二苯甲酮衍生物的分子二阶非线性光学系数，探讨了取代基的电子性质及取代位置对分子二阶非线性光学系数的影响。
The vectorpart of the hyper polarizability tensor for frequency doubling, βvec, is calculated for a series of substituted benzophenones using the pertUrbation theory and the CNDO/S-CI method,the effects of the electronic properties of substituents,the location of the substitution and the number of subetituentS on the NLO(non-linear optics) response of these molecules are studied.
出处
《华东船舶工业学院学报》
1994年第1期106-110,共5页
Journal of East China Shipbuilding Institute(Natural Science Edition)
关键词
二苯基甲酮
非线性光学
量子化学
diphenylmethanone
non-linear optics
quantum chemistry
second-order polarizability
