摘要
采用ＡＭ１ 方法优化分子构型， 用ＺＩＮＤＯ方法研究了氨基、硝基取代的吡啶系列分子的电子光谱， 并在此基础上用自编程序计算了这些分子的二阶非线性光学系数， 对取代吡啶系列分子的二阶非线性光学系数的影响因素进行了探讨， 并在微观上给予了解释．
On the basis of ZINDO methods, according to the sum over states(SOS) formula, the program for the calculation of nonlinear second order optical susceptibilities β ijk and β μ has been devised. The structures and nonlinear second order optical properties of pyridine and pyridine derivatives have been studied. It is concluded that the substitutes have a great influence on the nonlinear second order optical properties of pyridine derivatives. The calculated results have been explained micromechanically.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
1999年第11期1754-1758,共5页
Chemical Journal of Chinese Universities
基金
国家自然科学基金
高等学校博士点专项基金
关键词
非线性光学材料
吡啶衍生物
取代吡啶
二阶
Pyridine derivatives, UV Vis spectra, Nonlinear second order optical susceptibility, ZINDO SOS
