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。     

欠驱动双足步行机器人运动控制与动力学仿真

以欠驱动双足步行机器人为对象,提出一种基于落脚位置控制的运动控制算法,并对其行走控制过程进行动力学仿真。首先基于三维线性倒摆模型(3D-LIPM)控制机器人的落脚位置,建立其行走姿态的虚拟约束,利用有限时间收敛反馈控制器对行走过程进行控制,实现了机器人的动态稳定行走。最后结合MATLAB的符号运算、SIMULINK和虚拟现实技术对其控制过程进行运动学和动力学仿真。实验结果表明控制算法是可行的。     

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。     

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.     

常曲率空间中具有平行平均曲率向量子流形的不等式

设Mn是等距浸入在常曲率黎曼流形Nn p(c)中的n维紧致子流形,若Mn是极小的,有著名的Simons不等式.李安民等人改进了此不等式,现在进一步把它推广到常曲率黎曼流形的具有平行平均曲率的子流形的情形.     

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.     

流动注射化学发光增强法测定酪氨酸

在Na2CO3-NaHCO3介质中,酪氨酸对Luminol-K3Fe(CN)6化学发光体系有很强的增敏作用.据此建立了流动注射化学发光增强法测定酪氨酸的方法.发光信号的增强值(ΔI)与酪氨酸的浓度在5.0×10-5～4.0×10-7mol/L的范围内呈良好的线性关系,检出限为1×10-7mol/L(S/N=3),对于1.0×10-6mol/L的酪氨酸测定相对标准偏差为2.4%(N=11).该法用于测定医用氨基酸注射液中的酪氨酸,结果令人满意.