The pure state space of quantum mechanics as Hermitian symmetric space

The pure state space of Quantum Mechanics is investigated as Hermitian Symmetric Kähler manifold. The classical principles of quantum mechanics (Quantum Superposition Principle, Heisenberg Uncertainty Principle, Quantum Probability Principle) and Spectral Theory of observables are discussed in this non-linear geometrical context.     

COCl2…NH3和COCl2…H2S体系的理论研究

在MP2水平上,用aug-cc-pVTZ基组对COC l2…NH3和COC l2…H2S体系进行几何优化和频率计算,同时使用Counterpoise技术进行BSSE校正,分别得到4个COC l2…NH3和2个COC l2…H2S无虚频的稳定结构:N(S)…C连接的构型(Ⅰ,Ⅱ,Ⅴ)和N(S)…C—lC直线型连接的构型(Ⅲ,Ⅳ,Ⅵ).第一类构型比第二类构型相互作用能更大、更稳定.在得到的6个稳定络合物中,络合物Ⅰ是最稳定的.     

SiO2·(CO)n(n=1～2)结构和属性的理论研究

用密度泛函理论详细地研究了SiO2·(CO)n(n=1～2)的结构和属性.研究表明,SiO2·CO是一个T形的具有C2v对称性的分子,SiO2·(CO)2具有C2对称性的分子;频率计算结果与实验值一致,CO在与SiO2成键过程中,C-O伸缩振动频率有所增加,说明静电势在复合过程中起了重要作用;基组重叠误差(BSSE)修正在计算相互作用能时不可忽视,相互作用能和解离能的计算以及NBO分析表明,SiO2·(CO)2中的SiO2与CO之间的作用相对SiO2·CO来说较弱;SiO2和CO2与CO的成键特点不同,主要是缘于SiO2与CO2的能隙不同.     

Flexible matching of test ligands to a 3D pharmacophore using a molecular superposition force field: Comparison of predicted and experimental conformations of inhibitors of three enzymes

Summary A computer procedure TFIT, which uses a molecular superposition force field to flexibly match test compounds to a 3D pharmacophore, was evaluated to find out whether it could reliably predict the bioactive conformations of flexible ligands. The program superposition force field optimizes the overlap of those atoms of the test ligand and template that are of similar chemical type, by applying an attractive force between atoms of the test ligand and template which are close together and of similar type (hydrogen bonding, charge, hydrophobicity). A procedure involving Monte Carlo torsion perturbations, followed by torsional energy minimization, is used to find conformations of the test ligand which cominimize the internal energy of the ligand and the superposition energy of ligand and template. The procedure was tested by applying it to a series of flexible ligands for which the bioactive conformation was known experimentally. The 15 molecules tested were inhibitors of thermolysin, HIV-1 protease or endothiapepsin for which X-ray structures of the bioactive conformation were available. For each enzyme, one of the molecules served as a template and the others, after being conformationally randomized, were fitted. The fitted conformation was then compared to the known binding geometry. The matching procedure was successful in predicting the bioactive conformations of many of the structures tested. Significant deviation from experimental results was found only for parts of molecules where it was readily apparent that the template did not contain sufficient information to accurately determine the bioactive conformation.     

KZnF3：Fe^3＋晶体中Zn^2＋—空位研究

本文通过对零场分裂参量的理论计算，证实了ＫＺｎＦ３：Ｆｅ＾３＋晶体中Ｚｎ＾２＋－空位方向的配体要移动。     

Structural analysis of Fe3+ centers in Tl2MgF4 and Tl2ZnF4 fluorine compounds

Theoretical analysis of the Fe³⁺ centers observed in Tl₂MgF₄ fluorine crystals have been carried out by means of semi-empirical approaches. The most appropriate models are proposed by matching the theoretically predicted zero-field splitting parameters (ZFSPs) with the experimental ones obtained by EPR spectroscopy. Compression on the MF₆ octahedron of tetragonal (TE) center I is indicated in both Tl₂MgF₄ and Tl₂ZnF₄. A structural model for monoclinic (MO) center II and orthorhombic (OR) Fe³⁺ center IV in Tl₂ZnF₄ is proposed by assuming that the substitution of Fe³⁺ induces both ligand length and angular distortions.     

Multisim 10在叠加定理教学中的应用

将Multisim10仿真软件应用于电路基础教学过程中,与传统教学模式相比,提高教学效率,使学生加深对课堂内容的理解,增强学生的实验能力和电路分析能力。     

第Ⅰ种非对称两态叠加多模叠加态光场的偶数阶等阶N次方Y压缩

本文利用多模压缩态理论,研究了第Ⅰ种非对称两态叠加多模叠加态光场|Ψ_Ⅰ^(ab)Ⅰ>_q的偶数阶等阶N次方Y压缩特性.结果发现:在压缩阶数N取偶数情况下,只要构成态|Ψ_Ⅰ^(ab)Ⅰ>_q的两个量子光场态的强度(即平均光子数)不相等,则当各模的初始相位φ_j^(a)、φ_j^(b)(j＝1,2,3,…,q)、态间的初始相位差(θ_pq^(bI)-θ_nq^(aR))以及与上述的两个量子光场态相对应的各单模相干态光场的光子干涉项之和 ＝[R_j^(a)R_j^(b)cos(φ_j^(a)-φ_j^(b))]等满足一定条件时,态|Ψ_Ⅰ^(ab)Ⅰ>_q可呈现出周期性变化的、任意偶数阶的等阶N次方Y压缩效应.这一结果与现有文献报道的结果截然不同.     

受迫振动暂态过程分析

本文从理论上对暂态过程进行了全面的分析,并指出有关的教科书及论文在讨论暂态过程时的不足之处.     

Beam propagation factor of radial Gaussian-Schell model beam array in non-Kolmogorov turbulence

The analytical expression for the beam propagation factor (M²-factor) of a radial Gaussian-Schell model (GSM) beam array propagating in non-Kolmogorov turbulence is derived. The influences of beam number, ring radius and generalized exponent on the M²-factor are investigated. The results indicate that the M²-factor has great dependence on the generalized exponent and the beam number. Moreover, there is an optimum ring radius, which leads to a minimum M²-factor and increases with increase in beam number. Further, the M²-factor for the superposition of the intensity is larger than that for the superposition of the cross-spectral density function (CSDF). However, the M²-factor for the superposition of the intensity is less sensitive to the turbulence than that for the superposition of the CSDF.