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.     

外气的旋频曲线的实验研究

“旋转曲线”是旋子模型及旋子流假说的重要内容，该曲线在气功外气的研究中占有重要地位。本文从实验的角度证实了旋频曲线的存在，证明了意念对外气的调制作用．     

双参数量子代数SUqs（1,1）的表示：正离散序列

本文通过构造双参数量子群ＳＵｑｓ（１，１）生成元的ｑｓ－Ｂｏｓｏｎ实现，给出了ＳＵｑｓ（１，１）的正离散序列表示。     

应用核磁共振实验实现量子计算的注记

从量子力学的基本原理出发,阐述了利用核磁共振进行量子计算的实验方法,澄清了有关文献中若干容易混淆而又十分重要的概念,并进一步报道CNOT门操作的实验方法和结果.实验结果与理论的预言一致.     

多势垒结构中的共振能量和量子能级的差异分析

利用Ｃｈｅｂｙｓｈｅｖ多项式和传输矩阵方法解析推导出多量子阱（ＭＱＷ）系统的束缚电子级公式，并定量分析了多势垒结构中的共振能量和相应ＭＱＷ系统量子能级的差异。     

基于量子微粒群优化算法的半透明介质光学参数反演

针对半透明介质光学参数估计问题,建立了脉冲激光辐照下半透明介质光学参数反演模型,采用量子微粒群优化(QPSO)算法反演了折射率和吸收系数,分析了测量误差、热物性参数对反演结果的影响,并利用敏感性分析揭示了反演精度与测量误差的关系.计算结果表明：建立的反演模型和采用的QPSO算法可以精确估计折射率和吸收系数,即使人为添加10%的测量误差,反演结果依然具有较强的鲁棒性和准确度.本研究可为半透明介质物性参数获取提供技术参考.     

苯甲酰类化合物构效关系的模式识别研究

用ＣＮＤＯ／２量化方法计算了３５个苯甲酰类化合物的量化指数,并应用模式识别方法研究了该类化合物的结构对治疗患Ｌ１２１０肿瘤小鼠药效的影响,得到满意的分类图。结果表明化合物的抗癌活性的主要影响因素为ＣＱＳ、ＥＬＵＭＯ、ＥＳＨＥＰ和π,药物的抗癌活性主要是通过抑制核苷酸还原酶所致,而且化合物在体内到达受体的过程和难易程度对药效的影响较大。     

Preparation of InSb nanocrystals embedded in SiO2 thin films

InSb nanocrystals embedded in SiO₂ thin films were prepared by rf magnetron cosputtering technique. THe observation by transmission electron microscope showed that InSb nanocrystals dispersed uniformly in SiO₂ matrices. InSb nanocrystals with different sizes can be obtained by changing the annealing condition. The average size of InSb nanocrystals depended on annealing temperature and time, but not on the t_1/3 rules. X-ray photoelectron spectroscopy and X-ray diffraction were also applied to the analyses of the composite thin films.     

量子盒的弹道电导

应用量子力学波函数阻抗匹配方法,作者研究了准一维无相互作用电子气通过量子盒的弹道传播。在通过量子盒时,电子除受到盒边界的弹性散射外是自由的。作者计算了量子盒电导作为盒长度和宽度的函数。计算结果表明,当长度较短时,电导显示带有规则脉冲振荡的确定的量子化台阶;随着长度的增加,电导曲线逐渐趋于无规振荡的图样。