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American Journal of Physics

On the virial theorem for a particle in a box: Accounting for Cauchy's boundary condition

R. Cabrera‐Trujillo, Oriol Vendrell

Published Nov 19, 2020• 4 citations
Publisher

Abstract

Most introductory books on quantum mechanics discuss the particle-in-a-box problem through solutions of the Schrödinger equation, at least, in the one-dimensional case. When introducing the virial theorem, however, its discussion in the context of this simple model is not considered and students ponder the question of the validity of the virial theorem for a system with, apparently, no forces. In this work, we address this issue by solving the particle in a finite box and show that the virial theorem is fulfilled when the appropriate Cauchy boundary conditions are taken into account. We also illustrate how, in the limit of the infinite potential box, the virial theorem holds as well. As a consequence, it is possible to determine the averaged force exerted by the walls on the particle. Finally, a discussion of these results in the classical limit is provided.

DOI
10.1119/10.0001802

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Most introductory books on quantum mechanics discuss the particle-in-a-box problem through solutions of the Schrödinger equation, at least, in the one-dimensional case. When introducing the virial theorem, however, its discussion in the context of this simple model is not considered and students ponder the question of the validity of the virial theorem for a system with, apparently, no forces. In this work, we address this issue by solving the particle in a finite box and show that the virial theorem is fulfilled when the appropriate Cauchy boundary conditions are taken into account. We also illustrate how, in the limit of the infinite potential box, the virial theorem holds as well. As a consequence, it is possible to determine the averaged force exerted by the walls on the particle. Finally, a discussion of these results in the classical limit is provided.
Confinement of atoms inside impenetrable (hard) and penetrable (soft) cavities has been studied for nearly eight decades. However, a unified virial theorem for such systems has not yet been found. Here we provide a general virial-like equation in terms of mean square and expectation values of potential and kinetic energy operators. It appears to be applicable in both free and confined situations. Apart from that, we have derived an equation using the time-independent Schr\"odinger equation, which can be treated as a sufficient condition for a given stationary quantum state. A change of boundary condition does not affect these virial equations. In the hard confining condition, the perturbing (confining potential) does not affect the expression; it merely shifts the boundary from infinity to a finite region. In the soft case, on the contrary, the final expression includes contributions from the perturbing term. These are demonstrated numerically for several representative enclosed systems like harmonic oscillators (one-dimensional and three-dimensional) and hydrogen atoms. Its applicability in various other confinements (including angular) has been discussed. In essence, a virial equation has been proposed for free and confined quantum systems, from simple arguments.
This chapter discusses the problem of one particle in a one-dimensional box free of the potential energy inside the box, that is, no external force is exerted on the particle inside the box. The corresponding Schrödinger equation is given along with the boundary conditions which yields an elliptic second-order differential equation and the solutions are given next: the wave function, quantum numbers and corresponding energy. The normalized wave function is also given which is similar to that of the one-particle harmonic oscillator. Afterwards, the Hamiltonian function of the particle in a bidimensional box is given along with its wave function that is the product of two wave function of the particle in a one-dimensional box and the energy is the sum of two energy components, x and y, of the particle in a one-dimensional box. Finally, there is a couple of exercises to plot the wave functions of a rectangular box to find the probability density of the wave function for a symmetrical box. (164 words).
In this paper we have solved analytically the Schrodinger equation for a microscopic particle in a one-dimensional box with two infinite walls, which the potential function inside it, has a linear form. Based on the solutions of this special quantum mechanical system, we have shown that as the quantum number approaches infinity the expectation values of microscopic particle position and square of the linear momentum are equal to the classical time average of particle position and its square of the linear momentum, respectively.
"We study the issues of average forces and the Ehrenfest theorem for a particle restricted to a semi-infinite interval by an impenetrable wall. We consider and discuss two specific cases: (i) a free particle in an infinite step potential, and (ii) a free particle on a half-line. In each situation, we show that the mean values of the position, momentum and force, as functions of time, verify the Ehrenfest theorem (the state of the particle being a general wave packet that is a continuous superposition of the energy eigenstates for the Hamiltonian). However, the involved force is not the same in each case. In fact, we have the usual external classical force in the first case and a type of nonlocal boundary quantum force in the second case. In spite of these different forces, the corresponding mean values of these quantities give the same results. Accordingly, the Ehrenfest equations in the two situations are equivalent. We believe that a careful and clear consideration of how the two cases differ but, in the end, agree, is pertinent, and has not been included in the literature."
The method of the effective Schrodinger equation applied to the one-dimensional problem of a moving particle in a potential box with a potential function and high-frequency time-dependent boundary conditions is investigated. The method of converting the initial equation written for a system with time-dependent boundary conditions to an equation describing a system in a constant region is briefly presented. The resulting system can be considered as a particle in a potential box, located in the field of some effective potential, different from the initial one. Next we consider a particular case of wall motion, with the subsequent construction of the effective Schrodinger equation. Rapid oscillations of the potential box as a whole (i.e., without changing its width) lead to an additional term in the effective equation proportional to the second derivative of the potential. This, in particular, can lead to the formation of potential wells at potential peaks in which bound states of a particle are possible. In the considered case, it was assumed that the oscillation amplitudes are small in comparison with the characteristic dimensions of the system.
The Schrödinger equation is solved for the case of a particle confined to a small region of a box with infinite walls. If walls of the well are moved, then, due to an effective quantum nonlocal interaction with the boundary, even though the particle is nowhere near the walls, it will be affected. It is shown that this force apart from a minus sign is equal to the expectation value of the gradient of the quantum potential for vanishing at the walls boundary condition. Variation of this force with time is studied. A selection of Bohmian trajectories of the confined particle is also computed.