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The Journal of Chemical Physics

Rayleigh–Schrödinger perturbation theory for resonance tunneling

Francisco Marcelo Fernández

Published Dec 15, 1996• 4 citations
Publisher

Abstract

We calculate accurate tunnel resonances by means of standard Rayleigh–Schrödinger perturbation theory, exactly as if they were ordinary bound states. We choose one-dimensional barriers with a single maximum to test the convergence properties of the perturbation series. The method consists of an expansion of the potential-energy function about its maximum and a dilatation of the coordinate by means of a complex scaling parameter completely determined by the curvature of the barrier.

DOI
10.1063/1.472971

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We calculate accurate tunnel resonances by means of standard Rayleigh–Schrödinger perturbation theory, exactly as if they were ordinary bound states. We choose one-dimensional barriers with a single maximum to test the convergence properties of the perturbation series. The method consists of an expansion of the potential-energy function about its maximum and a dilatation of the coordinate by means of a complex scaling parameter completely determined by the curvature of the barrier.
The authors develop a simple alternative approach to perturbation theory in one-dimensional nonrelativistic quantum mechanics. The formulae for the energy shifts and wavefunctions do not involve cumbersome sums over intermediate states which appear in the usual Rayleigh-Schrodinger expansion. Unlike standard logarithmic perturbation theory, the approach does not utilize taking the logarithm of the wavefunction, and is therefore applicable in the same form to both the ground state and excited bound states.
Rayleigh-Schrödinger time-independent perturbation theory is a key method in quantum mechanics for solving problems where the Hamiltonian of a quantum system cannot be exactly solved. By expanding the solutions in series, this method allows one to obtain approximations for quantum states and eigen-energies, especially for systems where the interactions or perturbing forces are small compared to the principal part of the Hamiltonian. This is crucial for understanding complex phenomena, predicting the behaviours of atomic and molecular systems, and calculating corrections to basic theoretical models, thereby improving the accuracy of quantum predictions. In this work, we will show that using the unitary operators, we arrive at the equations giving the different order of corrections of both energy as well as wave functions of the time-independent perturbation theory. Our approach closely mirrors the famous formalism of Rayleigh-Schrodinger perturbation theory (RSPT). The use of unitary operators simplifies the derivation of higher-order corrections, making the process more accurate and accessible to researchers. This technique harnesses the potential of unitary operators within a perturbation series framework. By combining these two powerful techniques, we offer a comprehensive framework for addressing normalization challenges in quantum mechanical calculations. This methodology not only facilitates a deeper understanding of perturbation theory but also serves as a pedagogical stepping stone, encouraging postgraduate researchers to apply their foundational knowledge and acquired skills in practical problem-solving situations with confidence. This is therefore a second proof or a new method to derive the fundamental equations of Rayleigh Schrodinger perturbation Theory RSPT using the unitary transformations.
Modern computers have made possible the evaluation of higher order terms of perturbation series. Apart from the empirical work involving numerical calculations, much formal mathematical work has been done on the convergence properties of perturbation series and of Pade approximants which represent them. Some of the modern work in perturbation theory is reviewed in the context of traditional results from the theory of real and complex variables. The two major versions of time-independent perturbation theory, the Rayleigh-Schrodinger (RS) and Brillouin-Wigner (BW) theories, are compared and contrasted, and the alternative techniques for evaluating the terms in the energy series are discussed. The sum-over-states method, the differential equation method and the variational principle method are treated, with emphasis on their inter-relations.
The starting point in a quantum mechanical problem is the construction of a Schrödinger equation. We try to solve it exactly to obtain wave function. A Schrödinger equation is exactly solvable only for a certain number of simple potentials. In most of the cases the Schrödinger equation cannot be solved exactly. The solution of the Schrödinger equation for the real systems is usually complicated and often exact solutions are very difficult to find or solutions not exist. Examples include as anharmonic oscillator, hydrogen atom in an electric field, a plane rotator in the presence of an applied electric field and so on. Therefore, we need to rely on approximation methods. The simple and most interesting and powerful approximate method is the perturbation theory developed by Schrödinger in 1926 [1]. Earlier Lord Rayleigh [2] analysed harmonic vibrations of a string perturbed by small inhomogeneities. The work of Rayleigh was pointed out by Schrödinger. Consequently, the method is also called Rayleigh-Schrödinger perturbation theory. This method is powerful for determining the changes in the discrete energy values and the associated eigenfunctions of a system due to a weak perturbation, provided the eigenpairs of the undisturbed system are available. The approximations obtained from the perturbation theory are used to calculate energy level diagrams and to understand the splitting and assignments of atomic and molecular spectra [35]. The perturbation theory has been proven to be useful in several fields of theoretical physics and also in chemistry. It provides considerable insight into various phenomena. The main disadvantage of this method is that in certain problems the perturbation series converges slowly or diverges.
We propose a new approach to the Rayleigh-Schrödinger perturbation expansions of bound states in quantum mechanics. We are inspired by the enormous flexibility of solvable interactions with several (N) discontinuities. Their standard matching solution is modified and transferred in perturbation regime. We employ the global renormalization freedom of the local wave functions and derive a compact N-dimensional matrix formula for corrections. In applications, our recipe is shown non-numerical for all polynomial perturbations of any piece-wise constant zero order potential.