势阱中粒子能级与波函数微扰计算的代数递推公式

利用超位力定理(HVT)和Hellmann-Feynman 定理(HFT),导出了由有精确解的势阱的能级值用微扰法直接计算一维势阱的各级近似能级的普遍代数公式,并导出了由能级近似值计算定态波函数近似表达式的代数公式.给出了代数公式具体应用的几个典型一维势阱实例.此法可推广到二维势阱与三维势阱的情形.     

The Wave Function with Symplectic Symmetry and Its Application

The antisymmetrized geminal power (AGP) and sequential product of geminals(SPG) functions, the basis functions with symplectic symmetry, are linearly combined to calculate the ground state of the LiH molecule. The calculation results show that the AGP or SPG function gives the same ground state results as the linear combination.     

WBEPM波函数中轨道指数与组态内电子逐级电离能关系的研究

直接比最弱受约束电子的能量表达式出发，根据电离能实验值，并较以－ｄｋ参数，确定了Ｒａｃａｈ参数Ａ，Ｂ，Ｃ和旋－轨耦系数ζ３ｄ，结果与实验值吻合，还特别讨论了ζ参数与相组态内各电子逐级电离能的加权平均值之间的关系。     

基于LabVIEW无限深势箱中粒子能级与波函数可视化程序设计

编程实现了基于LabVIEW的一维和二维无限深势箱中粒子能级与波函数的可视化程序,该程序能完成粒子量子效应图形化、实时绘制波函数、概率密度波函数及波函数概率区间的精确求解。应用表明:该基于LabVIEW的可视化程序根据势箱中粒子Schrödinger方程及其通解,将书本复杂的理论知识联系实际编程实现波函数图形化和自动完成精确计算任务,该程序改进和优化了教学方法,加强了理论学习效果,提高了教学质量;同时基于LabVIEW开发的可视化程序具有编程直观高效、界面友好、功能易扩展等优点。     

基于LabVIEW的氢原子及类氢原子波函数等密度线的可视化程序开发

编程实现了基于LabVIEW的氢原子及类氢原子不同能级波函数的等密度线可视化程序,该程序能自动完成波函数ψ2nlmr,θ,φ在不同角度(θ,φ)时随r变化的曲线及任意截面等密度线图的绘制。应用表明:该程序对氢原子及类氢原子波函数立体图形全局有一个非常直观的描述,能够直观地反映原子、分子的电子结构,并给出立体图不能反映的细节,有助于对化学反应过程、成键本质的理解。同时基于LabVIEW开发的可视化程序具有编程直观高效、界面友好、功能易扩展等优点。     

径向基神经网络奥斯特杨方波伏安法同时测定铬和锌

径向基函数神经网络(RBFN)和核心偏最小二乘法(KPLS)用于分析重叠的Cr（Ⅲ）和Zn(Ⅱ）的奥斯特杨(Osteryoung)方波伏安图，程序SPRBFN和SPKPLS被设计用于全部计算。在RBFN方法中，普通高斯函数可用作隐藏层非线性转移函数。由于其局部性质，RBFN能被快速训练，避免陷入局部最小。对两个方法预测能力的研究结果显示其所有组分的相对预测标准偏差(RSEP)分别为0．677％和13．0％。因此，RBFN方法较之K眦方法可提供更为精确的结果，而且在解决局部最小，改进收敛速率方面也不失为一个重要的工具。     

Toward Exact Analytical Wave Function of Helium Atom: Two Techniques for Constructing Homogeneous Functions of Kinetic Energy Operator

We discuss two general techniques for constructing homogeneous functions c of the kinetic energy operator T for the helium atom in a state of symmetry S. The first technique is based on algebraic identification of the kernel of T in a space spanned by some predetermined set of basis functions. The second technique, analytic in nature, constructs the homogeneous functions of T as formal power series with coefficients deduced from recurrence relations stemming from the requirement Tc=0. Both approaches are capable of producing a great variety of homogeneous functions c with arbitrary homogeneity that can prove useful for constructing the exact ground state wave function for the helium atom.     

方波伏安法测定酚酞片含量

研究了酚酞在0.5 mol/L氨水-氯化铵缓冲溶液(pH 10)介质中汞膜电极上的电化学行为,并依此建立了酚酞含量的方波伏安法测定.酚酞于-0.98 V(VS.Ag/AgCl)处出现一灵敏的阴极还原峰,峰高与酚酞的浓度在3.0×10-7-5.0×10-5mol/L范围内有良好的线性关系.方法的最低检出限为1.0×10-7mol/L,方法用于酚酞片中酚酞含量的测定,结果满意.     

Relationship between the Molecular Geometry and the Radiative Efficiency in Naphthyl-Based Bis-Ortho-Carboranyl Luminophores

The efficiency of intramolecular charge transfer (ICT)-based emission on π-aromatic-group-appended closo-ortho-carboranyl luminophores is known to be affected by structural fluctuations and molecular geometry, but investigation of this relationship has been in progress to date. In this study, four naphthyl-based bis-o-carboranyl compounds, in which hydrogen (15CH and 26CH) or trimethysilyl groups (15CS and 26CS) were appended at the o-carborane cage, were synthesized and fully characterized. All the compounds barely displayed an emissive trace in solution at 298 K; however, 15CH and 26CH distinctly exhibited a dual emissive pattern in rigid states (in solution at 77 K and in films), attributed to locally excited (LE) and ICT-based emission, while 15CS and 26CS showed strong ICT-based greenish emission. Intriguingly, the molecular structures of the four compounds, analyzed by single X-ray crystallography, showed that the C-C bond axis of the o-carborane cage in the trimethysilyl group-appended compounds 15CS and 26CS were more orthogonal to the plane of the appended naphthyl group than those in 15CH and 26CH. These features indicate that 15CS and 26CS present an efficient ICT transition based on strong exo-π-interaction, resulting in a higher quantum efficiency (Φ_em) for ICT-based radiative decay than those of 15CH and 26CH. Moreover, the 26CS structure revealed most orthogonal geometry, resulting in the highest Φ_em and lowest k_nr values for the ICT-based emission. Consequently, all the findings verified that efficient ICT-based radiative decay of aromatic group-appended o-carboranyl luminophores could be achieved by the formation of a specific geometry between the o-carborane cage and the aromatic plane.     

A New Approximate Formulation of the Koutecky Function

A new approximate formulation of the Koutecky function is proposed, with two new equations; one for the approximate calculation of the Koutecky function F(χ) in terms of its argument χ and the inverse χ=f [F(χ)]. Both use only two adjustable parameters, substantially more precise than the Smith‐McCord‐Hung and Oldham‐Parry formulations. The dependence χ=f [F(χ)] permits a more accurate general equation for polarographic waves to be deducted.     

托吡卡胺的平行催化氢波法测定

在005mol/LKCl11×10-2mol/LKIO3支持电解质中,托吡卡胺于-179V(vsSCE)处产生一平行催化氢波,其二阶导数峰峰电流与托吡卡胺的浓度在60×10-8～80×10-5mol/L范围内呈线性关系,检测限为3×10-8mol/L。该平行催化氢波比相应催化氢波提高分析灵敏度一个数量级。应用该方法不需要预处理,直接测定滴眼液中托吡卡胺的含量。并讨论了该平行催化氢波的产生机理。