期刊文献+
共找到2篇文章
< 1 >
每页显示 20 50 100
线性簇合物SC_(2n)S^(2-)(n=1~12)电子吸收光谱 被引量:2
1
作者 张敬来 王连宾 +1 位作者 吴文鹏 曹泽星 《物理化学学报》 SCIE CAS CSCD 北大核心 2004年第12期1428-1433,共6页
应用密度泛函理论,在B3LYP/6-31G水平上优化了线性簇合物SC2nS2-(n=1~12)的基态平衡几何结构,并计算了它们的谐振动频率.在基态平衡构型下,通过TD-B3LYP/cc-pvTZ和TD-B3LYP/cc-pvDZ计算,确定了簇合物SC2nS2-(n=1~10)X1Σ+g→11Σ+u电... 应用密度泛函理论,在B3LYP/6-31G水平上优化了线性簇合物SC2nS2-(n=1~12)的基态平衡几何结构,并计算了它们的谐振动频率.在基态平衡构型下,通过TD-B3LYP/cc-pvTZ和TD-B3LYP/cc-pvDZ计算,确定了簇合物SC2nS2-(n=1~10)X1Σ+g→11Σ+u电子跃迁的垂直激发能和对应的振子强度.基于计算结果,导出了X1Σ+g→11Σ+u电子跃迁吸收波长与体系大小n的解析关系式,以及SC2nS2-体系第一电离能与体系大小n的解析表达式,并讨论了不同端位原子对碳链体系激发态性质的影响. 展开更多
关键词 线性sc2nS^2- 密度泛函理论(DFT) 含时密度泛函理论(TD-DFT) 电子光谱 电离能 解析表达式
下载PDF
含2,2'-联吡啶配体簇合物的合成、晶体结构及非线性光学性质 被引量:1
2
作者 胡月华 王玉晓 +4 位作者 周建良 宋瑛林 李一志 郑和根 忻新泉 《无机化学学报》 SCIE CAS CSCD 北大核心 2003年第2期215-218,共4页
The Cluster compound [Cu3BrWOS3(bipy)2] was synthesized by reaction of (NH4)2WOS3, CuBr, 2,2′ bipyridine and n Bu4NBr at room temperature and characterized by IR, UV and elemental analyses. The structure of [Cu3BrWOS... The Cluster compound [Cu3BrWOS3(bipy)2] was synthesized by reaction of (NH4)2WOS3, CuBr, 2,2′ bipyridine and n Bu4NBr at room temperature and characterized by IR, UV and elemental analyses. The structure of [Cu3BrWOS3(bipy)2] wasdetermined by single crystal X ray diffraction revealing that the cluster consist of a nest shaped core. The W atom is tetrahedrally coordinated by three S atoms and one O atom. There are two types of copper atoms in the WOS3Cu3 aggregate: two copper atoms are tetrahedrally coordinated and another copper atom is trigonally coordinated. The nonlinear optical properties were studied with an 8ns pulsed laser at 532nm. Its optical responses to the incident light exhibit considerably optical absorptive and strong self focusing effect with α2=0.90×10-10m·W-1, n2=2.72×10-18m2·W-1. CCDC: 196348. 展开更多
关键词 2 2-联吡啶配体 晶体结构 线性光学性质 Z-扫描 [Cu3BrWOS3(bipy)2]
下载PDF
上一页 1 下一页 到第
使用帮助 返回顶部