并五苯同质异相体中分子间势能与能带计算

采用Born-Mayer-Haggins对势模型，分析了并五苯分子间势能及其相互作用. 用紧束缚模型计算了两种并五苯同质异相体结构的能带宽度. 计算带宽随温度升高减小8%—14%. 关键词： 并五苯 同质异相体 分子间势能 能带计算     

Determination of an energy distribution from stopping potential data

The energy spectrum of electrons just inside an irradiated surface is obtained in terms of the derivatives of the current—voltage curve for electrons emitted from the surface. For the familiar case of a unidirectional beam, the energy distribution is just the negative of the first derivative. For an (assumed) isotropic distribution inside the surface, a classical surface potential, and a spherically symmetric retarding field, the energy distribution is similar to the unidirectional case except that the first derivative must be multiplied by an energy-dependent factor. If the retarding field is uniform and perpendicular to the surface, the calculation of the energy distribution inside involves both the first and second derivatives.     

The direct determination of potential energy functions from second virial coefficients

Methods which enable the intermolecular pair potential energy curve to be determined from second virial coefficient data are critically examined. Those techniques which involve the inverse Laplace transform, though theoretically attractive, are found to be ineffective with experimental data. New approximate methods are proposed and found to be successful in characterizing both the repulsive and attractive regions of the potential energy function. The procedures were tested on simulated data calculated from a number of known potential energy functions and were shown to reproduce the original potentials with high accuracy. The techniques were then applied to experimental second virial coefficient data for argon to give the repulsive potential energy curve above 300 K and the width of the upper portion of the potential well as a function of its depth. When used in conjunction with similar techniques for the inversion of gas viscosity data, these methods enabled the potential energy curve for argon to be established over a wide range of intermolecular separation.     

The finite depth of the nuclear potential well in the exciton model of preequilibrium decay

The density of states and the transition rates are derived for the equidistant spacing model with the limitation on the hole maximum energy. The previous results of Blann are generalized. The influence of the finite depth of nuclear potential well on the pre-equilibrium decay within the exciton model is investigated. The calculations of proton and deuteron spectra from the reaction¹²⁰Sn+p are presented.     

Origin of the ground-state energy of a particle in a potential well

In this paper, an apparently universal feature of the ground-state energy of a particle in a potential well is pointed out. Namely, by the example of an infinitely deep rectangular potential well, we clearly demonstrate that this energy, as well as the localization energy of a particle ensuing from the Heisenberg relation, is accumulated by the work of an external force against the particle pressure force on the well walls during compression of the particle substance and, correspondingly, its wave function ψ from unbounded free space to the finite volume of the well. This work is exactly equal to the particle ground-state energy.     

多项式势阱中粒子能级的微扰计算

利用超位力定理(HVT)和Hellmann—Feynman定理(HFT)．可把势阱中粒子能级的微扰计算简化为代数公式．从而方便计算机编程．对于可展开为多项式的势阱,综合考虑势能多项展开式中截断近似和有限级次的递推计算二者引入的误差．我们重新定义了近似计算的阶次．作为例子,我们给出了高斯势的能级近似计算．     

Measurements of the viscosity of compressed gaseous and liquid methane

The shear viscosity coefficient of compressed gaseous and liquid methane has been measured at temperatures between 100 and 300 K and at pressures up to 30 MPa (4350 psia) with a torsionally oscillating quartz crystal viscometer. The estimated precision and accuracy of the measurements are about 0.5% and 2%, respectively. The measurements have been compared with an equation previously proposed for calculating the viscosity of gaseous and liquid methane. Most of the differences between the equation and the measurements reported here are within our experimental error. Larger differences (up to 6%) are reported at the lowest temperature (100 K) and high pressures, and along a supercritical isotherm at 200 K (T ≈ 1.05 T_c).     

The intermolecular potential energy functions of krypton and xenon

The intermolecular potential energy functions for krypton and xenon have been determined using new semi-inversion techniques. These techniques, which have previously been applied to the data for argon, enable information about intermolecular forces to be obtained directly from second virial coefficient and gas viscosities measurements.     

Pu_2分子的结构与势能函数

用相对论有效原子实势 (RECP)和密度泛函 (B3LYP)方法对Pu2 分子的结构进行了优化 ,对较高多重性优化得到两个平衡结构 ,并用Murrell Sorbie函数导出了基态两种结构的势能函数和光谱数据。     

Pu2分子的结构与势能函数

用相对论有效原子实势(RECP)和密度泛函(B3LYP)方法对Pu2分子的结 构进行了优化,对较高多重性优化得到两个平衡结构,并用Murrell-Sorbie函数导出了基 态两种结构的势能函数和光谱数据。     

Extraction of acoustic normal mode depth functions using vertical line array data

A method for extracting the normal modes of acoustic propagation in the shallow ocean from sound recorded on a vertical line array (VLA) of hydrophones as a source travels nearby is presented. The mode extraction is accomplished by performing a singular value decomposition (SVD) of individual frequency components of the signal's temporally averaged, spatial cross-spectral density matrix. The SVD produces a matrix containing a mutually orthogonal set of basis functions, which are proportional to the depth-dependent normal modes, and a diagonal matrix containing the singular values, which are proportional to the modal source excitations and mode eigenvalues. The conditions under which the method is expected to work are found to be (1) sufficient depth sampling of the propagating modes by the VLA receivers; (2) sufficient source-VLA range sampling, and (3) sufficient range interval traversed by the source. The mode extraction method is applied to data from the Area Characterization Test II, conducted in September 1993 in the Hudson Canyon Area off the New Jersey coast. Modes are successfully extracted from cw tones recorded while (1) the source traveled along a range-independent track with constant bathymetry and (2) the source traveled up-slope with gradual changes in bathymetry. In addition, modes are successfully extracted at multiple frequencies from ambient noise.     

Investigations of a nonlinear energy harvester with a bistable potential well

This paper investigates a nonlinear energy harvester that uses magnetic interactions to create an inertial generator with a bistable potential well. The motivating hypothesis for this work was that nonlinear behavior could be used to improve the performance of an energy harvester by broadening its frequency response. Theoretical investigations study the harvester's response when directly powering an electrical load. Both theoretical and experimental tests show that the potential well escape phenomenon can be used to broaden the frequency response of an energy harvester.     

AlH分子结构与分析势能函数

本文运用群论及原子分子反应静力学方法,推导了 AlH分子的基态(X1Σ+)、第一激发态(A1Π)及第三激发态(C1S+)的电子态及相应的离解极限.并使用SAC/SAC-CI方法,采用D95 (d)、6-311g(d)和cc-PVTZ等基组对AlH分子的基态(X1Σ+)、第一激发态(A1Π)和第三激发态(C1S+)的平衡结构和谐振频率进行了几何优化计算.通过对三个基组的计算结果与实验结果的比较,得到cc-PVTZ基组是三个基组中最优基组的结论.使用cc-PVTZ基组,对AlH 分子的基态(X1Σ+)、第一激发态(A1Π)和第三激发态(C1S+)进行了单点能扫描计算,并给出了AlH的基态(X1Σ+)、第一激发态(A1Π) 和第三激发态(C1S+)的Murrell-Sorbie函数形式的电子态的完整势能函数,进而得到了AlH分子第一激发态(A1Π)的激发能较小的结论.     

Comparative study of the semiempirical three-parameter potential energy functions for diatomic molecules

A comparative study is made of four three-parameter semiempirical potential energy functions for 32 electronic states of diatomic molecules and their ions:n ₂:X¹gS _g ⁺ ,B ³π_g,A ³ gS_u,C ³ _u,B′ ³ gS_u.a ¹ π_g, a′gS _u ^? ,Ω ¹δ_u N ₂ ⁺ :X ² gS _g ^gS +A ² π,C ² gS _u ⁺ ,B ² gS _u ⁺ CO:X¹gS⁺,a ³ π, a′³ gS_u,e ³ gS^?,d ³gD₁,A ¹π CO⁺:X²gS⁺,A ² π,B ²gS⁺ O₂:X³gS _g ^? ,B ³ gS_u,c ¹ gS _u ^? ,b ¹gS _g ^s ,a ¹ δ_g,c ³ δ_u O ₂ ⁺ :X ²π_g,A ² π_g, a¹ π_g,b ⁴ gS _g ^? A program for numerically integrating the radial Schrödinger equation by the Cooley method is worked out. Certain additional units are introduced to conserve computer time. The resulting vibrational levels are compared with the experimental levels for all the electronic states studied. It is concluded on the basis of this analysis that it is not possible to describe equally well all the electronic states of various molecules on the basis of any single three-parameter potential function. A method for choosing a potential function for describing some particular electronic state of a diatomic molecule is proposed.     

Mg2Ni分子的结构和势能函数

采用密度泛函B3LYP方法在6-311+g(d,p)基组水平上对MgNi、Mg2和Mg2Ni分子的各种可能的结构进行优化,得到了它们的几何构型、平衡核间距、离解能和谐振频率.采用最小二乘法拟合MgNi和Mg2分子的Murrell-Sorbie势能函数,在此基础上导出光谱数据和力常数.通过多体项展式理论导出Mg2Ni分子的解析势能函数,并绘出了Mg2Ni分子的等值势能面,其等值势能面正确地反应了基态Mg2Ni分子的平衡构型特征.     

有限深抛物势量子盘中极化子的激发态性质

量子点作为一种重要的低维纳米结构, 近年来在单光子光源和新型量子点单光子探测器的研究引起了人们的广泛关注, 对各种势阱中量子点性质的研究已取得了重要成果. 但是大多理论研究都局限于无限深势阱, 而有限深势阱更具有实际意义. 利用平面波展开、幺正变换和变分相结合的方法研究了有限深势阱中极化子激发态能量及激发能随势阱形状和量子盘大小的变化规律. 数值计算结果表明: 极化子的激发态能量、激发能随势垒高度或宽度的增大而增大, 原因是势垒愈高、愈宽, 电子穿透势垒的可能性愈小, 电子在阱内运动的可能性愈大, 进而导致极化子的激发态能量和激发能均随势垒高度和宽度的增大而增大; 极化子的激发态能量和激发能随量子盘半径的增大而减小, 表明量子盘具有显著的量子尺寸效应; 极化子的激发态能量随有效受限长度的增加而减小, 原因是有效受限长度愈大, 有效受限强度愈小, 电子受到的束缚愈弱、振动愈慢、势能愈小, 进而导致基态能量、激发态能量减小; 同时由于激发态能量较基态能量减小慢, 使得激发能随之增加. 研究结果对量子点的应用具有一定的理论指导意义.     

有限深势阱里量子盘中极化子的基态性质

采用平面波展开、幺正变换和变分相结合的方法推导出有限深势阱里量子盘中极化子的基态能量公式.采用极化子单位进行数值计算,结果表明极化子的基态能量随势垒高度和势垒宽度的增大而增大,原因是势垒愈高、愈宽,电子穿透势垒的可能性愈小,导致电子能量增大,进而导致极化子基态能量增大.数值计算结果还表明极化子的基态能量随量子盘有效受限长度和量子盘半径的增大而减小;声子效应导致极化子能量较电子能量低.