标题:4,5―二(2\'\',4\'\'―二硝基苯硫基)―1,3―二杂环戊烯―2―酮(BNPT―DTO),4,5…
作者:肖长永;方奇
作者机构:理论化学研究所;山东大学晶体材料研究所
通讯作者:Xiao, CY
通讯作者地址:[Xiao, CY]JILIN UNIV,DEPT CHEM,CHANGCHUN 130023,PEOPLES R CHINA.
来源:化学学报
出版年:1997
卷:55
期:9
页码:866-871
关键词:BNPT-DTO;BNPT-DTT;倍频;二阶非线性光学
摘要:On the basis of ZINDO method,the program for the calculation of nonlinear second-order optical susceptibilities beta(ijk) has been devised according to the formula of sum-over-states and the values of molecules of BNPT-DTO and BNPT-DTT have been calculated under condition of second harmonic generation. The relation of nonlinear second-order optical susceptibilities between molecules and crystals of BNPT-DTO, BNPT-DTT is analyzed at the molecular level,the computation results are in better agreement with the experimental results.
收录类别:SCIE
资源类型:期刊论文
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