摘要
用AM1和INDO/CI理论方法,系统研究了不同类型二苯乙烯衍生物(D-π-D,A-π-A,D-π-A)的结构和电子光谱.在正确的UV-vis光谱基础上,预测了双光子吸收峰的位置.用SOS公式计算了三阶非线性光学系数及双光子吸收截面,并从微观上探讨了不同取代基对双光子吸收截面的影响.
The geometry, electronic structures and electronic spectra of different type stilbene derivatives (D - pi - D, A - pi - A, D - pi - A) are systematically studied by AM1 and ENDO/CI methods. On the basis of correct UV - vis spectra, the position and strength of the two - photon absorption can be predicted. Nonlinear third - order optical susceptibilities and two - photon absorption cross - sections was calculated using a program of Sum - over - states expression compiled by the present authors. The influence of various substituents on two-photon absorption cross - sections are discussed micromechanically.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
2001年第4期508-515,共8页
Acta Chimica Sinica
基金
国家自然科学基金
