排序方式: 共有46条查询结果,搜索用时 15 毫秒
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在MP2水平上采用6-311G基组计算了van der Waals复合物X…H2O(X=Li, Na, K)的非线性光学性质(μ, α, β), 讨论了基组效应和电子相关效应对计算结果的贡献. 在MP2/6-311++G(2df, 2pd)水平上计算得到的三个复合物分子X(X=Li, Na, K)•••H2O的非线性光学性质. 结果表明, 三种复合物分子均具有巨大的一阶超极化率, 其中最外层电子的弥散特性对一阶超极化率有很大的影响. 相似文献
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A new titrimetric method for determination of tin (4%) in aluminium alloys, tin- and lead-base alloys, solders, white bearing alloys, special bronzes and silver brazing alloys is proposed. HEDTA, Semi-Xylenol Orange and bismuth perchlorate are used as titrant, indicator and back-titrant respectively. Measures are taken to overcome the hydrolysis of Sn(IV). Monochloroacetic acid and ethylene glycol are added as auxiliary agents. The standard deviation of this method was found to be 0.2 mg and its coefficient of variation to vary from 0.25 to 2%, according to amount of tin. A novel method of sample decomposition and a modified method for separating Sn(IV) are also suggested. 相似文献
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CH2F2…H2O中强π型二级氢键 总被引:1,自引:3,他引:1
通过从头计算,用较大基组6-311+G(2d,2p),在MP2水平上计算得到CH2F2…H2O体系的优化几何构型,与实验结构一致.其中∠F…H-O=116.5°,偏离普通氢键之键角达到63.5°.为探讨产生氢键巨大弯曲的原因,采用点电荷扫描的办法,探测CH2F2…H2O体系中H2O的O原子上的两对孤电子对的方向,发现了一个强的π型二级氢键相互作用.使用这种新的相互作用方式说明了产生这一巨大氢键弯曲的原因,并且在MP4水平上使用Counterpoise技术计算了π型二级氢键的稳定化能. 相似文献
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This paper reports the important effects of frequency-locking in an electro-optical bistable system with long delay. The mechanism of the locking behaviour is discussed from the viewpoint of power spectrum and the linear eigen modes of the system. 相似文献
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1UINTRODCTIONAtpresentthefluorescentmaterialsusedaremostlyinorganicororganicmicromolecularlumine-scentmaterialsthatareeasilyattenuatedinsunlight.Thereforepeopleintendtostudythepolymerflu-orescentmaterialscontainingrare-earthionsduetotheirgoodfluorescenthomochromepropertyandhighluminescentintensity.Inrecentyearswidestudieshavebeenperformed[1~10]tosearchforlu-minescentmaterialswithfineluminescentproper-tiesatlowprice.Asfortherare-earthcoordinationpolymer,agreatnumberofinvestigationsaremain… 相似文献
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Lu Zhi-Ren Xie Youn-Huai Zheng Cheng-Fa 《Journal of Radioanalytical and Nuclear Chemistry》1984,81(1):15-19
In this paper the modification of Ahrland's method for the determination of free acidity of uranyl solutions has been studied. The modified method gave satisfactory results because the free acidity of original saturated ammonium sulphate solution was considered. Relative error of the determination was less than 5%. Moreover this modification method is suitable for uranyl solutions containing relatively high concentrations of uranium and ratio of uranium to acid. 相似文献
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Absorption spectra of β -carotene in 31 solvents
are measured in ambient conditions. Solvent effects on the 0--0 band
energy, the bandwidth, and the transition moment of the S0 →
S2 transition are analysed. The discrepancies between published
results of the solvent effects on the 0--0 band energy are
explained by taking into account microscopic solute-solvent
interactions. The contributions of polarity and polarizability of
solvents to 0--0 band energy and bandwidth are quantitatively
distinguished. The 0--0 transition energy of the S2 state at the gas
phase is predicted to locate between 23000 and 23600~cm-1. 相似文献
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利用超短脉冲Z扫描技术和光学Kerr效应研究了以巯基丙酸为稳定剂的CdTe量子点水溶液的三阶光学非线性极化特性. 在532nm,30ps和800nm,130fs脉冲激光激发下, 发现分别具有正负相反取值的三阶光学非线性折射率,自由载流子吸收和双光子吸收分别是这两种脉冲激光激发下三阶光学非线性吸收的起因. 测量得到CdTe量子点的三阶光学非线性极化率约为CS2的32倍, 在520—700nm光谱区的CdTe量子点的光学响应时间小于400fs.
关键词:
CdTe量子点(QDs)
Z扫描
三阶光学非线性极化特性
双光子吸收 相似文献