Theoretical study on the lithium bond interaction of furan homologues C_4H_4Y (Y=O, S) with LiCH_3 via DFT and MP2

The optimizations geometries and interaction energy corrected by BSSE of the complexes between C4H4Y (Y=O, S) and CH3Li have been calculated at the B3LYP/6-311 G** and MP2/6-311 G** levels. Three complexes were obtained. Abnormally, the calculations showed that all the C10—Li14 bond lengths increased obviously but the blue-shift of C10—Li14 stretching frequency occurred after formed complexes. The calculated binding energy with basis set super-position error (BSSE) and zero-point vibrational energy corrections of complexes I―III is ?45.757, ?35.700 and ?39.107 kJ·mol?1, respectively. The analyses on the combining interaction with the atom-in-molecules theory (AIM) also showed that a relatively strong lithium bond interaction presented in furan homologues C4H4Y---LiCH3 systems. Natural bond orbital theory (NBO) analysis has been performed, and the results revealed that the com- plex I is formed with n-σ type lithium bond interaction between C4H4O and LiCH3, complex II is formed with π-s type lithium bond interaction between C4H4O and LiCH3, and complex III is formed with π-s and n-s type lithium bond interactions between C4H4S and LiCH3, respectively.     

基于决策树方法的银行客户信用评估

分析了传统银行客户信用评估方法存在的问题,针对ID3算法存在的不足,提出了一种改进的ID3算法.实验结果表明,改进后的ID3算法分类正确率有所提高,所生成的决策树较为健壮、简洁,可以减少计算代价,提高计算效率.     

3S技术在土地资源管理中的应用

"3S"技术作为当前信息管理的高新技术,在土地资源管理中具有广阔的应用前景。本文在介绍RS,GIS,GPS及"3S"集成的基础上,从土地利用调查、土地利用总体规划、土地利用动态监测、土地资源评价和土地整理五个方面简要阐述了"3S"技术在土地管理中的应用,并展望了"3S"技术在土地管理中的应用前景。     

Li3Sn的电子和几何结构:第一原理计算

CuSn化合物在近来的锂电池负极材料研究中引起了相当的重视.使用基于混合基表示的第一原理赝势法,研究了Li插入CuSn完全替代了Cu而且占满所有间隙位置后形成的Li3Sn的电子与几何结构性质.给出了其"结构～能量"关系图,电子能带结构,电子态密度以及电荷密度分布等.     

Shevrin问题的若干充要条件

利用偏序讨论了Ｉ＿３一半群的一些性质，并给出了Ｓｈｅｖｒｉｎ问题的若干充要条件。     

最小二乘解存在的充分必要条件

本文提出了当观测值的权矩阵为正定或半正定的前提下，其最小二乘解存在的充分必要条件为并以间接平差为例验证了该结论的正确性。     

Liquid-Liquid Equilibrium for 1-Butanol-Water-KF and 1-Butanol-Water-K2CO3 Systems

KF or K2CO3 was added into the 1-butanol-water system and two phases were formed： water-rich phase （water phase） and 1-butanol-rich phase （1-butanol phase）. The liquid liquid equilibrium （LLE） data for 1-butanol-water-KF and 1-butanol-water-K2CO3 systems were measured at 25℃ and showed that 1-butanol phase contained negligible salt and water phase contained negligible 1-butanol when the concentrations of KF and K2CO3 in the water phase were equal to or higher than 27.11% and 31.68% , respectively. Thus water could be separated efficiently from 1-butanol-water by adding KF or K2CO3 into the system. A theoretical calculation of LLE data was calculated by using the Pitzer theory to get water activity in the water phase, and by the models, such as the Wilson, NRTL or the UNIQUAC for the 1-butanol phase. For 1-hutanol-water-KF system, the experimental data were found in good agreement with the calculated results by using Pitzer theory and Wilson equa tion, while for 1-butanol-water-K2CO3 system, the experimental data were found in good agreement with the calculated results by using Pitzer theory and UNIQUAC eauation.     

NH_4HCO_3作沉淀剂制备超细Ce-Zr-O粉末的研究

为寻求简便、合理的合成超细粉体的方法,利用NH4HCO3 作沉淀剂,通过考察料液配比、加料速度、升温速度等实验因素,得到了简单的合成超细 Ce Zr O粉末的工艺,并利用比表面积测定仪、激光粒度仪、XRD、Raman等仪器对相关产物进行了表征.结果表明:利用简单工艺合成的超细 Ce Zr O粉末具有中位粒径为0.30μm、比表面积为21.2 m2/g、悬浮性大于30 min、松装密度小于 1 g/cm3等性能,产物具有 CaF2 型的空间结构.     

Seismic 3D Prestack Time Migration on Parallel Computers

Ｓｅｉｓｍｉｃ３ＤＰｒｅｓｔａｃｋＴｉｍｅＭｉｇｒａｔｉｏｎｏｎＰａｒａｌｌｅｌＣｏｍｐｕｔｅｒｓ￥ＬｉｕＰｉｎｇ＆ＣｈｅｎＹｕｎｈｅ（ＷｕｈａｎＤｉｇｉｔａｌＥｎｇｉｎｅｅｒｉｎｇｉｎｓｔｉｔｕｔｅ，ＷｕｃｈａｎｇＰ．Ｏ．Ｂｏｘ７４２２３，Ｐ．Ｒ．...     

Windows环境下光伏水泵报价系统的实现

该文介绍了在Ｗｉｎｄｏｗｅ３．１环境下．利用ＭｉｃｒｏｓｏｆｔＣ（＋＋）及其基本类库（ＭＦＣ）开发光伏水泵报价系统的方法。该方法采用了面向对象技术，使软件具备可重用性。同时，ＭＦＣ类库的使用使复杂的Ｗｉｎ－ｄｏｗｓ应用程序的编程接口变得更容易。该方法对其它工程报价问题也具借鉴意义。