The aggregation effects on the two-photon absorption properties of para-nitroaniline polymers by hydrogen-bond interactions  

作　　者：孙元红 李晶 赵珂 王传奎 

机构地区：[1]Fundamental Division of Shandong Police College [2]College of Physics and Electronics,Shandong Normal University

出　　处：《Chinese Physics B》2010年第4期288-292,共5页中国物理B（英文版）

基　　金：Project supported by the State Key Development Program for Basic Research of China(Grant No.2006CB806000);the Open Fund of the State Key Laboratory of High Field Laser Physics(Shanghai Institute of Optics and Fine Mechanics);Natural Science Foundation of Shandong Province of China(Grant No.Z2007A02)

摘　　要：This paper has theoretically designed a series of aggregate polymers on the basis of several para-nitroaniline monomers by hydrogen-bond interactions. At the level of time-dependent hybrid density functional theory, it has optimized their geometrical structures and studied their two-photon absorption （TPA） properties by using analytical response theory. The calculated results exhibit that the aggregation effects not only bring out the conaiderable red shift of the excited energies but also greatly enhance the TPA intensities of the aggregate polymers in comparison with the para-nitroaniline monomer. The aggregate configurations also have an important influence on the TPA abilities of the polymers; the trimer has the largest TPA cross section. The electron transitions between the molecular orbits involving the strong TPA excitations of the trimer are depicted to illuminate the relationship between the intermolecular charge transfer and the TPA property.This paper has theoretically designed a series of aggregate polymers on the basis of several para-nitroaniline monomers by hydrogen-bond interactions. At the level of time-dependent hybrid density functional theory, it has optimized their geometrical structures and studied their two-photon absorption （TPA） properties by using analytical response theory. The calculated results exhibit that the aggregation effects not only bring out the conaiderable red shift of the excited energies but also greatly enhance the TPA intensities of the aggregate polymers in comparison with the para-nitroaniline monomer. The aggregate configurations also have an important influence on the TPA abilities of the polymers; the trimer has the largest TPA cross section. The electron transitions between the molecular orbits involving the strong TPA excitations of the trimer are depicted to illuminate the relationship between the intermolecular charge transfer and the TPA property.

关 键 词：two-photon absorption aggregation effect analytical response theory 

分 类 号：O437[机械工程—光学工程] O561[理学—光学]