像势对量子阱中类氢杂质结合能的影响

在有效质量近似下，利用变分方法研究了像势对量子阱中类氢杂质结合能的影响。计算中考虑到了阱和垒中电子有效质量的不同。数值计算结果表明：阱和垒中质量的不连续只对阱宽较窄的区域有影响，而像势则在整个区域都有影响．对于阱和垒中介电常数之比较大和阱宽较小的量子阱，考虑像势对阱中杂质结合能的修正是非常必要的     

CX_2(NO_2)_2(X=H,F,C1)分子旋转势和构型稳定性的ab initio研究

本文用ab initio计算方法,采用STO-3G基组,对二硝基卤代甲烷CH_2(NO_2)_3(1),CF_2(NO_2)_2(2);CCl_2(NO_2)_2(3)等分子作了单点计算,研究其旋转势能.全构型优化研究了五个具有对称性构型的结构和稳定性,并作了理论分析和探讨.     

Effect of distortion in electron impact excitation in Coulomb-projected Born approximation

We have calculated total and differential cross-sections for 1s →ns (n = 2, 3, 4) electron impact excitation of hydrogen and hydrogenic ions at various energies in Coulomb-projected Born approximation. Distortion due to static interactions, target polarization and exchange effects has been incorporated in the initial channel. The present calculations have been compared with other theoretical and experimental results.     

YN相互作用和轻超核∧^5He结合能的计算

在手征SU(3)夸克模型基础上，用共振群方法，给出∧N相互作用的非定域位，并用于轻超核∧^5He的结合能的计算，得到了与实验和其他方法相近的结果．     

The supersymmetric WKB approximation of ring-shaped oscillator potential in r and θ dimensions with spherical polar coordinates

According to calculation of the energy spectrum of ring-shape oscillator potential by using the supersymmetric WKB approximation, it is shown that the energy spectrum of some noncentral separable potentials can be exactly obtained in r and θ dimensions by above method.     

校准电表的一种方法

利用电位差计的高精度，设计出合理的实验电路对C31型电表进行校准，使得电表的准确度等级得以提高。     

用点正则变换方法求解双原子分子的双曲型Poschl-Teller势的束缚态

采用在点正则变换下形状不变势的映射方法,给出了将Poschl-Teller Ⅰ势映射至Poschl-Teller Ⅱ势的点正则变换,并从Poschl-TellerI势的束缚态能级和波函数求得了Poschl-Teller Ⅱ势的束缚态能级和波函数.     

Sn/Ge(1 1 1) α-phase: characterization of image resonances by specular electron reflection and selective electron scattering

Image potential resonances on the Sn/Ge(1 1 1) α-phase are investigated by two closely related methods: specular electron reflection and so-called selective electron scattering. Electrons from image resonances are detected on this surface at 120 and 300 K, i.e. below and above the phase transition at about 200 K. The dispersion of the image resonances reveals at these two temperatures equivalent effective electron masses, which are characteristic for this type of electronic surface states. The results of the two methods are consistent according to the similarity of the scattering processes. Changes in the loss peak intensity with the annealing temperature are assigned to the surface quality and are reflected by characteristic photoemission intensities.     

Determination of Hydrogen Single Ion Activity Coefficients in Aqueous HCl Solutions at 25°C

The single ion activity coefficients of hydrogen and chloride ions in aqueous HCl solutions have been estimated at 25°C at concentrations up to 1 mol-kg^–1, using potentiometric measurements with ion-selective electrodes and appropriate calibration procedures. Two methods are described for an internal calibration of the electrodes in the extended Debye–Hückel concentration range. The results are compared to the conventional pH calibration with external buffer solutions. Since the latter calibration method does not account for the liquid junction potential E _J which arises at the reference electrode, the resulting activity coefficients are quite different in HCl solutions of higher concentration. These differences between internal and external calibration decrease significantly, when a correction for E _J is introduced into the conventional pH calibration. Hence, in solutions of higher ionic strength the accuracy of the conventional pH electrode calibration using buffer solutions is very limited, when exact H⁺ activities are required. The consistency of the results indicates that the liquid junction potentials in the examined systems calculated by the Henderson/Bates approximation are of reasonable precision.     

COSMIC(90): An improved molecular mechanics treatment of hydrocarbons and conjugated systems

Summary Four modifications to the COSMIC molecular mechanics force field are described, which greatly increase both its versatility and the accuracy of calculated conformational energies. The Hill non-bonded van der Waals potential function has been replaced by a two-parameter Morse curve and a new H-H potential, similar to that in MM3, incorporated. Hydrocarbon energies in particular are much improved.A simple iterative Hückel pi-electron molecular orbital calculation allows modelling of conjugated systems. Calculated bond lengths and rotational barriers for a series of conjugated hydrocarbons and nitrogen heterocycles are shown to be as accurate as those determined by the MM2 SCF method.Explicit hydrogen-bonding potentials for H-bond acceptor-donor atom pairs have been included to give better hydrogen bond energies and lengths. The van der Waals radii of protonic hydrogens are reduced to 0.5 Å and the energy well depth is increased to 1.0 kcal mol^-1.Two new general atom types, N⁺ _sp ² and O^- _sp ³ , have been introduced which allow a wide variety of charged conjugated systems to be studied. A minimum of parameterisation is required, as the new types are easily included in the Hückel scheme which automatically adjusts bond and torsional parameters according to the defined bond-order relationships.