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.     

依托课外科技文化活动,培养大学生的创新能力——本科教学《评估方案》中两观测点之实证研究

通过解读《普通高等学校本科教学工作水平评估方案（试行）》中的两个观测点——“课外科技文化活动”和“学生的创新精神与实践能力”，探讨了重庆文理学院近年来在这些观测点所做的努力．以此证明，开展课外科技文化活动是培养大学生创新能力的重要途径．     

Why-问题与科学解释

从亨佩尔开始，人们就把解释和Why一问题紧密的联系起来，其实解释不能简单地看成对Why—问题的回答，Why—问题也需要进一步的阐释。我们尝试对Why—问题的两种不同的分析方法——命题理论和对照理论进行阐释和评论。揭示两种方法的同并之处。基于学术界普遍认为对照理论优于命题理论的状况，本文着力反驳了对照理论，得出了对照理论未必优于命题理论的结论。     

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。     

超塑性板材气压成形模具的设计与计算

介绍了金属的“超塑性”概念及其特点,阐述了超塑性材料Zn-22%Al板材气压成形的原理,着重解释了其板材气压成形模具的设计与计算,对生产实际与理论探讨具有现实意义。     

与年龄相关的非线性时变种群系统的L2(Q)-解

本文讨论与年龄相关的非线性时变种群系统（P）的l^2（Q）－解，为进一步研究种群系统的最优控制问题提供了必要的理论基础．     

大运高速公路立体绿化模式探讨

论述了大运高速公路立体绿化的原则,探讨了大运高速公路立体绿化模式。     

射频溅射金属前驱体硫化法制备的Cu2ZnSnS4薄膜

采用射频溅射技术沉积Cu／Sn／Zn金属前驱体叠层结合硫化技术在玻璃衬底上成功制备了Cu2ZnSnS4薄膜。X-射线衍射分析表明，通过优化制备条件可以获得单一黝锡矿结构且具有（221）择优取向的Cu2ZnSnS4薄膜。霍尔效应和紫外可见透过谱测量表明，样品的薄膜电阻、吸收系数和光学带隙分别达到0．073Ω·cm，10^4cm^-1和1．53eV，具有适合作为薄膜太阳电池吸收层应用的可能性。     

The concentration quenching characteristics of ~5D_3-~7F_J and ~5D_4-~7F_J (J=0―6) transitions of Tb~(3 ) in YBO_3:Tb~(3 ) phosphor

The photoluminescence quenching behaviors of 5D3-7FJ and 5D4-7FJ (J = 0―6) transitions of Tb3 in YBO3:Tb under 130―290 nm excitation were systematically investigated. The results revealed that the quenching concentrations of both 5D3-7FJ and 5D4-7FJ transitions of Tb3 in YBO3:Tb were mainly de-pendent on excitation wavelength. Particularly,the quenching concentrations of 5D4-7FJ transitions of Tb3 under 130―290 nm excitation were correlated with excitation bands of YBO3:Tb. The quenching concentrations of 5D3-7FJ transitions remained at low concentration (2%) under 186―290 nm excitation and then increased gradually with energy of incoming excitation photon when excited at 130―186 nm. This dependence should be involved in their excitation mechanisms and quenching pathway in particular excitation region.