摘要
对—NH2,—NO和NO2取代的2,4-二苯基方酸采用量子化学半经验AM1方法进行优化,在优化稳定构型的基础上计算了各体系的电子光谱,并通过FF/AM1方法计算了各体系的一阶分子超极化率(βijk)和二阶分子超极化率(γijkl).计算结果表明,各体系均有非常大的βijk和γijkl,其最大值分别可达-2 406×10-26C·m和1 845×10-24C·m.
The geometrical structure of asymmetric 2,4-diphenyl-squaraine compoundes have been optimized using semiexperiential method AM1.On the basis of it,the NLO coefficients of these systems were calculated by means of finite field(FF) method by introducing external electronic filed.The results show that these systems possess the larger β_(ijk) and γ_(ijkl).The biggest values of β_(ijk) and γ_(ijkl) is -2.406×10^(-26) C·m and 1.845×10^(-24) C·m.
出处
《分子科学学报》
CAS
CSCD
2003年第4期212-215,共4页
Journal of Molecular Science
基金
吉林省杰出青年科学研究计划基金资助项目(吉科合字第20005511号)
