LAP晶体二阶NLO响应电子起源理论研究  

Origin of Second-order NLO Properties of L-Arginine Monohydrate Phosphate Crystals

作　　者：莽朝永[1,2] 吴克琛[1] 林晨升[1] 洒荣建[1] 刘萍[1] 庄伯涛[1] 

机构地区：[1]结构化学国家重点实验室,中国科学院福建物质结构研究所 [2]中国科学院北京研究生院,北京100039

出　　处：《Chinese Journal of Structural Chemistry》2003年第2期221-222,共2页结构化学（英文）

基　　金：国家自然科学基金(69978021; 20173064; 90203017);福建省自然科学基金(E9910030)资助项目

摘　　要：The properties of excited states and second-order nonlinear optics for supramolecule [(H2N)2+C- NH(CH2)3CH(NH3)+COO-H2PO4-H2O] from L-arginine phosphate monohydrate (LAP) crystals were calculated by using the CIS and finite-field RHF methods, respectively. The results revealed that the second-order nonlinear optical (NLO) response for this crystal originates largely from the contributions of intramolecular charge transfer of arginine, and the intermolecular charge transfer between arginine and H2PO4- plays an important role as well. The conclusion can help to understand the origin of NLO response in the inorganic-organic hybrid materials.The properties of excited states and second-order nonlinear optics for supramolecule [(H2N)(2)C+-NH(CH2)(3)CH(NH3)+COO-.H2PO4-.H2O] from L-arginine phosphate monohydrate (LAP) crystals were calculated by using the CIS and finite-field RHF methods, respectively. The results revealed that the second-order nonlinear optical (NLO) response for this crystal originates largely from the contributions of intramolecular charge transfer of arginine, and the intermolecular charge transfer between arginine and, H2PO4- plays an important role as well. The conclusion can help to understand the origin of NLO response in the inorganic-organic hybrid materials.

关 键 词：电子理论 L-精氨酸磷酸盐 二阶非线性光学性质 从头算 LAP晶体 二阶NLO响应 

分 类 号：O73[理学—晶体学]