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Physical and Chemical Aspects of the Study of Clusters Nanostructures and Nanomaterials

ACCOUNTING OF TUNNELING EFFECTS WHEN CALCULATING THE ENERGY SPECTRUM OF THE SCHRÖDINGER EQUATION

Irina N. Belyaeva, Н.А. Чеканов, Igor Kіrichenko, Наталья Николаевна Чеканова

Published Dec 16, 2019• 0 citations
Publisher

Abstract

The general scheme of the method for integrating second-order differential equations in the form of power series is presented. The obtained results for the Schrödinger equation with potentials with two and three minima for quantum anharmonic oscillators are presented. The necessary accuracy of calculations is controlled by the number of terms in the power series and the number of digits in the mantissa of decimal numbers. The structure of the energy levels and wave functions are shown.

DOI
10.26456/pcascnn/2019.11.291

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Journal of Physics A Mathematical and General•Feb 1, 1984•26 citations
The general scheme of the method for integrating second-order differential equations in the form of power series is presented. The obtained results for the Schrödinger equation with potentials with two and three minima for quantum anharmonic oscillators are presented. The necessary accuracy of calculations is controlled by the number of terms in the power series and the number of digits in the mantissa of decimal numbers. The structure of the energy levels and wave functions are shown.
A method for calculating the analytical solutions of the one-dimensional Schr\"odinger equation is suggested. A general discussion of the possible forms of the potentials and wave functions that are necessary to get the analytical solution is presented. In general, the analytical solutions appear in multiplets corresponding to the quantum number n of the harmonic oscillator. As an application, known solutions for the anharmonic oscillators are critically recalculated and a few additional results are found. Analytical solutions are also found for the generalized Morse oscillators. \textcopyright{} 1996 The American Physical Society.
We write a computer program that uses the recursion relation to calculate wave function in the harmonic-oscillator potential for specified values of E/hv (with its deviation 0.001) containing only even numbers of v (0,2,4,...). In this work, differential equations are solved by power series methods, i.e. the Schrodinger equation stationary state wavefunction of the harmonic-oscillator. This technique is applied to obtain the wavefunction of the quantum harmonic oscillator and is at a more sophisticated level than elsewhere in the course of quantum physics. For the able student this can be a worthwhile extension to the work on the harmonic-oscillator.
The Schrödinger equation is a significant achievement on the development of quantum mechanics. By solving the Schrödinger equation, the fundamental behaviors and properties of a microscopic particle can be found in one- to three-dimensions. The article focuses on the derivations of quantum harmonic oscillators in one dimension by solving second order-differential equation. The wave functions, probability densities under different energy levels are presented. The results can be used to estimate different forms of continuous potential experienced by an oscillator. By calculating the uncertainty relation of the oscillator under one specific excited state, the general relation can be confirmed. Based on the output, by splitting the variables, the two-dimensional harmonic oscillator can also be derived. The degenerate energy levels are presented as . Numerical simulations are made to visualize those results and suggests the relation of energy levels and number of maxima of the probability densities.
A general solution of the Schrödinger equation in the potential representation has been obtained in the form of integral equations. In this representation, the wave function for positive and negative energies or bound states can be expressed as a product of the unperturbed solution for model potential and the function which depends on the additional potential or potential perturbation. Here we have proved that this method is equivalent to the method of variation of constants for negative energies. The linearly independent solutions of Schrödinger equation for harmonic oscillator potential have been obtained for derivation of integral equations, which are used for finding eigenfunctions and eigenvalues for Woods–Saxon potential. Eigenvalues obtained by numerical iterations of these integral equations are in good agreement with results obtained by the discretization method. The kernels of the obtained integral equations are proportional to the perturbation or difference of Woods–Saxon and harmonic oscillator potentials.
This is an investigation of the energy levels and wavefunctions of an anharmonic oscillator characterised by the potential 1/2 (omega 2 q 2 + lambda q 4 ). As a lowest-order approximation an extremely simple formula for energy levels, E i (0) = (i + 1/2)1/4(3/alpha i + alpha i ), is derived (i being the quantum number of the energy level), which covers any (lambda, i). alpha i is the real positive root of a cubic equation: y i alpha i 3 + alpha i 2 - 1 = 0, with y i = 6lambda(2i 2 + 2i + 1)/(2i+1). This formula reproduces the exact energy levels within an error of about 1% for any ( lambda ,i) (the worst case is 2% for i = 0, lambda to infinity). Systematically higher orders of this perturbation theory are developed, which contains the 'usual' perturbation theory for the limiting case of small lambda , but this perturbation theory is valid for any (i, lambda). The second-order perturbation theory reduces the errors of our lowest-order results by a factor of about 1/5 in general. Various ranges (large, intermediate, small) of (i, lambda ) are investigated and compared with the exact values obtained by the Montroll group (1975, 1978). For i = 0, 1, even the fourth-order perturbation calculation can be elaborated explicitly, which reduces the error to about 0.01% for any lambda . For small lambda it gives correct numerical coefficients up to lambda 4 terms, as it should.