New analytical independent-particle model potential for atoms

A new analytical, independent-particle model potential with four shell-independent parameters is proposed, which is suitable for high, medium, and low Z atoms. The four parameters are determined for 101 atoms from Li to Lr by fitting the results of the X _a method found in the literature. The average fitting error 0.675% of the new potential for the 101 atoms is far better than 3.92% of the widely used Green’s potential. The radial Schrödinger equation with the new potential is solved by using Numerov’s numerical method for 7 typical atoms: Ne, Ca, Zn, Zr, Sn, Yb, and Th. The energy eigenvalues, radial wave functions, and atomic ground-state energy are in good agreement with the results of the X _a method. The new potential here shows greater flexibility and better accuracy compared with the Green’s potential.     

Atomic mechanism of vitrification process in simple monatomic nanoparticles *

Glass formation in simple monatomic nanoparticles has been studied by molecular dynamics simulations in spherical model with a free surface. Models have been obtained by cooling from the melt toward glassy state. Atomic mechanism of glass formation was monitored via spatio-temporal arrangement of solid-like and liquid-like atoms in nanoparticles. We use Lindemann freezing-like criterion for identification of solid-like atoms which occur randomly in supercooled region. Their number grows intensively with decreasing temperature and they form clusters. Subsequently, single percolation solid-like cluster occurs at temperature above the glass transition. Glass transition occurs when atoms aggregated into this single percolation cluster are in majority in the system to form relatively rigid glassy state. Solid-like domain is forming in the center of nanoparticles and grows outward to the surface. We found temperature dependence of potential energy, mean-squared displacement (MSD) of atoms, diffusion constant, incoherent intermediate scattering function, radial distribution function (RDF), local bond-pair orders detected by Honeycutt-Andersen analysis, radial density profile and radial atomic displacement distributions in nanoparticles. We found that liquid-like atoms in models obtained below glass transition have a tendency to concentrate in the surface layer of nanoparticles. However, they do not form a purely liquid-like surface layer coated nanoparticles.     

势问题的径向基函数——局部边界积分方程方法

将基于径向基函数构造的具有插值特性的近似函数和局部边界积分方程方法相结合，建立了求解势问题的径向基函数——局部边界积分方程方法，推导了相应离散方程.与其他边界积分方程的无网格方法相比，本文方法具有数值实现过程简单、计算量小、精度高的优点，并可直接施加边界条件.最后通过算例说明了该方法的有效性. 关键词： 径向基函数 无网格方法 局部边界积分方程 势问题     

Analytical expressions for the correlation function of a hard sphere dimer fluid

A closed form expression is given for the correlation function of a hard sphere dimer fluid. A set of integral equations is obtained from Wertheim's multidensity Ornstein-Zernike integral equation theory with Percus-Yevick approximation. Applying the Laplace transformation method to the integral equations and then solving the resulting equations algebraically, the Laplace transforms of the individual correlation functions are obtained. By the inverse Laplace transformation, the radial distribution function (RDF) is obtained in closed form out to 3D (D is the segment diameter). The analytical expression for the RDF of the hard dimer should be useful in developing the perturbation theory of dimer fluids.     

最弱受约束电子势模型的径向波函数的两类递推关系

应用简单的方法———Laplace变换法来求最弱受约束电子势模型(WBEPM势)的径向Schrdinger方程.通过这种方法使得两阶微分方程变为一阶微分方程,这样可以直接运用积分得到WBEPM势束缚态能量方程和归一化的波函数,所得结果与文献一致.更重要的是用Laplace变换得到径向波函数的两类新的递推关系.这种递推关系是有效主量子数和角量子数之间关系,在计算原子和分子跃迁几率时有着广泛的应用.     

The rotation–vibration spectrum of diatomic molecules with the Tietz–Hua rotating oscillator and approximation scheme to the centrifugal term

The Tietz–Hua (TH) potential is one of the very best analytical model potentials for the vibrational energy of diatomic molecules. By using the Nikiforov–Uvarov method and Pekeris approximation to the centrifugal term, we have obtained the solutions of the radial Schrödinger equation for the TH potential. The energy eigenvalues and corresponding eigenfunctions are calculated in closed form. Some remarks and numerical results are also presented for some diatomic molecules.     

Radial Distribution Functions for Molecules in the Universal Equation of State Model for Gaseous/Fluid/Condensed Systems

Analytical expressions and a numerical method for calculation of distribution functions of hard spheres gij(r) based on inverting the Laplace transform for functions rgij(r) obtained from the Percus—Yevick equation are obtained. The method for calculation of radial distribution functions is applicable for any distances between hard spheres; it is verified by comparison of numerical results and Monte Carlo simulations. The application of the developed method for calculation of the radial distribution functions of metal atoms is demonstrated. Distribution functions are required to construct a universal theoretical model of equation of state capable of describing both dense multicomponent gas and condensed substances (liquid or solid phases) with high accuracy which is substantially faster than computer experiments (Monte Carlo and molecular dynamics methods).     

The Classical Binary and Triplet Distribution Functions for Two Component Plasma

The equilibrium properties of a multi‐component plasma of charged particles that interact through the coulomb and short‐range potentials are investigated. In particular, this article presents density expansions of the reduced distribution functions for more particles, our calculations are based on the Bogoliubov‐Born‐Green‐Kirkwood‐Yvon (BBGKY) hierarchy, we used the results to calculate the binary and triplet distribution functions. We obtained the analytical form of the classical triplet distribution functions for two component plasma; one of them is based on the Kirkwood superposition approximation (KSA) which is consisting of the assumption that the potential in a set of three particles is the sum of the three pair potentials, this is equivalent to assuming that the triplet distribution function is the product of the three radial distribution functions, and the other form is calculated by integration the triplet distribution function (© 2012 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Spinor strong interaction model for meson spectra

A model for a bound quark-antiquark system is constructed from quark spinor equations and the associated pseudoscalar massless interaction potential equations in a way departing from conventional relativistic quantum mechanics. From the so-constructed covariant meson equations, linear confinement arises naturally. Nonlinear radial equations for the pseudoscalar and vector mesons in the rest frame are derived without approximation. An internal complex space is introduced for representation of the quark flavors. Quark masses are generalized to operators operating on functions in this space. A simple model is proposed for the meson internal functions and mass operators producing the squares of the average quark masses as eigenvalues. The present space-time model calls for a particle classification scheme different from the usual nonrelativistic one. When combined with the internal model, it may account for the gross structure of the meson spectra together with the form of an empirical relation. Upper limits of bare quark masses are estimated from simplified analytical solutions of the radial equations and agree approximately with the bare quark masses obtained from baryon data in a companion paper. The radial equations are solved numerically yielding estimates of the strong interaction radii of the ground state mesons.     

MRCI计算研究B2+分子的结构和解析势能函数

采用从头计算的多参考组态CI方法(MRCI) 和B原子Dunnings相关调和基函数含扩散基的大基组aug-cc-pVQZ对B+2分子的基态和低激发态的势能曲线进行计算 .利用Huxley函数、Murrell-Sorbie函数和最小二乘法拟合出了解析势能函数,并以此为基础计算出光谱常数.通过比较发现:Huxley 函数比MS函数的拟合方差更小,能更好地再现分子中原子间相互作用.采用两种函数所得解析势能函数与从头计算势能曲线间的误差RMS 均远小于化学精度4.184 kJ/mol的要求,表明所得解析势能函数很好地再现了这些态中原子间的相互作用情况,可用于更广泛的研究.     

Unified treatment of the bound states of the Schioberg and the Eckart potentials using Feynman path integral approach

We obtain analytical expressions for the energy eigenvalues of both the Schioberg and Eckart potentials using an approximation of the centrifugal term.In order to determine the e-states solutions,we use the Feynman path integral approach to quantum mechanics.We show that by performing nonlinear space-time transformations in the radial path integral,we can derive a transformation formula that relates the original path integral to the Green function of a new quantum solvable system.The explicit expression of bound state energy is obtained and the associated eigenfunctions are given in terms of hypergeometric functions.We show that the Eckart potential can be derived from the Schioberg potential.The obtained results are compared to those produced by other methods and are found to be consistent.     

Approximate Bound States Solution of the Hellmann Potential

The Hellmann potential, which is a superposition of an attractive Coulomb potential -a/r and a Yukawa potential b e^-δr/r, is often used to compute bound-state normalizations and energy levels of neutral atoms. By using the generalized parametric Nikiforov-Uvarov (NU) method, we have obtained the approximate analytical solutions of the radial Schrödinger equation (SE) for the Hellmann potential. The energy eigenvalues and corresponding eigenfunctions are calculated in closed forms. Some numerical results are presented, which show good agreement with a numerical amplitude phase method and also those previously obtained by other methods. As a particular case, we find the energy levels of the pure Coulomb potential.     

A complex variable meshless method for fracture problems

1 Introduction The meshless (or meshfree) method has been a hot topic and the development trend of numerical methods for many science and engineering problems in recent years. Comparing with the conventional numerical methods, such as the finite element method and the boundary element method, the meshless method is an approximation based on nodes, and does not form a mesh to determine the shape function in the domain, in which a problem is to be solved. The meshless method has some advantages …     

The Theory of the Low Pressure Discharge in the Strong Ionization Regime

A system of integro-differential equations describing the velocity distribution functions of the neutral atoms and of the ions and the radial profiles of the electric potential and the particle densities in the positive column at low pressures and high degrees of ionization is derived. This system is solved for a simplified, but self-consistent, plane model. Both the initial velocity of the ions and the neutral gas depletion caused by the ionization processes are taken into account. For a cylindrical model a solution is obtained for the region near the axis. With rising neutral gas temperature the radial ion flux density is slightly increasing. The pressure tensor, the heat flux tensor, and several components of the corresponding tensor of the fourth order for the ion gas are calculated. It is shown that on the axis the radial and the azimuthal ion temperatures are smaller than the neutral gas temperature because the ions generated out of neutral atoms are retarded during the flight to the axis.     

Solving the Schrödinger equation of atoms and molecules without analytical integration based on the free iterative-complement-interaction wave function

A local Schr?dinger equation (LSE) method is proposed for solving the Schr?dinger equation (SE) of general atoms and molecules without doing analytic integrations over the complement functions of the free ICI (iterative-complement-interaction) wave functions. Since the free ICI wave function is potentially exact, we can assume a flatness of its local energy. The variational principle is not applicable because the analytic integrations over the free ICI complement functions are very difficult for general atoms and molecules. The LSE method is applied to several 2 to 5 electron atoms and molecules, giving an accuracy of 10(-5) Hartree in total energy. The potential energy curves of H2 and LiH molecules are calculated precisely with the free ICI LSE method. The results show the high potentiality of the free ICI LSE method for developing accurate predictive quantum chemistry with the solutions of the SE.     

平行电磁场中的Rydberg锂原子吸收谱的模型势计算

用B样条基组展开方法结合模型势计算了Rydberg锂原子在平行电磁场下的振子强度谱. 径向和角向均采用高阶Ｂ样条基组.计算结果与已有的实验结果符合得很好.利用分波分析法,对部分谱线的振子强度的强弱进行了分析. 本文方法简单有效，易于推广到交叉电磁场中Rydberg原子的精确谱的计算. 关键词： B样条 能谱 振子强度 平行电磁场 Rydberg原子     

双环形Hulthén势束缚态的近似解析解

构造了双环形Hulthén势, 用指数函数近似表示任意分波的离心项, 运用函数分析法讨论双环型Hulthén势Schrödinger方程的束缚态解. 归一化的角向波函数和径向波函数用超几何多项式表示, 给出了束缚态能谱, 体系的束缚态的能谱方程和波函数与量子数和势参数有关. 中心势场和单环形势场角向波函数及 Hulthén势束缚态能谱是本文双环形Hulthén势的特例. 关键词： 双环形Hulthén势 任意分波 近似解析解 束缚态     

A unique parameterization for the transition potential in muonic x-rays

A single-parameter form approximating the transition potential in muonic atoms is presented. The single-parameter form yields comparable results with that obtained by the Barrett form in radial moment analysis. The single parameter,β, is isotopically independent and is uniquely defined by the particular transition of a given element.     

An exact solution to the multi-dimensional line transfer equation

The theory of generalized analytic functions is used to obtain an exact closed form analytical solution to a transfer problem for spectral line radiation in a multi-dimensional atmosphere. The multi-dimensional full-space and half-space Green's functions so obtained are quite general and may be used, along with the corresponding orthogonality relationships, to obtain solutions to any general multi-dimensional radiative transfer problem involving model two-level atoms. An application of the method using perturbation techniques is illustrated.