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Journal of Physical & Theoretical Chemistry

When the classical & quantum mechanical considerations hint to a single point; a microscopic particle in a one dimensional box with two infinite walls and a linear potential inside it

Majid Monajjemi, K. Zare, A.R. Zieglari

Published Feb 1, 2006• 0 citations
OpenAlex

Abstract

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.

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The Schrodinger equation for a bound state includes the classical potential V(r) for which –d/dxj V represents Fj or force in the j direction. It has been argued in a previous note (1), that one may attribute physical meaning to the Fourier series of V(r). In such a case, V(r) and W(r) (the wavefunction) are quantities averaged over momentum (or vectors) as well as being averages over time. One may write the product of V(r)W(r) as one of two Fourier series and then reorganize into a series with basis exp(ikr). In such a case, one examines an interaction with V at each momentum wave level. Then the average is only over time as different k momentum states of in W combine with different p momentum states of the Fourier series of V(r). For a p momentum wave, one may write: p2/2m fp + Sum k Vk f(p-k) = E fp where W= Sum over p fp exp(ipx) in one dimension ((1)) The objective of this note is to observe differences in the interaction of a single plane wave with a potential ((1)) and the interaction of W with V in the Schrodinger equation. In particular, for a particle in a box with infinite walls, V(x)=0 inside the one dimensional box, yet the Fourier series of W includes all p values. From ((1)), even though V(x)=0 as an average, there seems to still be an interaction with various Vk values (Vk= the kth Fourier transform) in the interior of the box as ((1)) holds at all x points.

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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.

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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.
The effect of a δδδ distribution potential on a quantum mechanical particle in a box
We study the effect of a δδδ distribution potential placed at x0≥0x_0\geq 0x0​≥0 and multiplied by a parameter ααα on a quantum mechanical particle in an infinite square well over the segment [− L2,L2]\left[-\,\frac{L}{2},\frac{L}{2}\right][−2L​,2L​]. We obtain the limit of the eigenfunctions of the time independent Schrödinger equation as α↗+∞α\nearrow+\inftyα↗+∞ and as α↘−∞α\searrow-\inftyα↘−∞. We see how each solution of the Schrödinger equation corresponding to α=0α=0α=0 changes as ααα runs through the real line. When x0x_0x0​ is a rational multiple of LLL, there exist solutions of the Schrödinger equation which vanish at x0x_0x0​ and are unaffected by the value of ααα. We show that each one of these has an energy that coincides with the energy of a certain limiting eigenfunction obtained by taking ∣α∣→∞|α|\to\infty∣α∣→∞. The expectation value of the position of a particle with wave function equal to the limiting eigenfunction is x0x_0x0​.
The momentum wavefunction fp of a particle in a box (with infinite potential walls) has been described (1) (2) in terms of many plane waves (i.e. many fp’s) even though the energy E=(hbar k)/2/2m expresses only one k. Thus, the energy E appears to be an average. It seems one may have a plane wave exp(ipx) which collides inelastically with the wall and changes to exp(-ip1x) etc.; on average energy is conserved. In (1) and (2), the spatial wavefunction W(x)= Sum over p fp exp(ipx) is obtained by solving the time-independent Schrodinger equation, and fp from taking the Fourier transform of W(x). These are strictly math procedures it seems. In a previous note (3), the time independent Schrodinger equation is written with V(x) and W(x) both expressed in terms of Fourier transforms. This lead to an equation for each p of the form: Sum j+k=p Vk fk = (E-p*p/2m) fp ((1)). In such a case, V(x) exists throughout x. For the case of an infinite wall, there is still a potential, but only at the end walls. In this note, we suggest ((1)) may be used to obtain fp without taking the Fourier transform of W(x) or solving for Vk. This approach also shows cycling is involved, even for a particle in a box. The cycling occurs at the walls.
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.
Static potential boxes represent an area that is limited by an infinite potential wall, where there is no external potential in it. The solution of the Schrodinger equation gives a wave function that can explain the energy level and determine the probability of finding a particle at any point. The main focus of the research in this paperwas to solve the solution to the energy levels, probabilities, and expectation values of a particle in a three-dimensional box, where control limits are given for the potential box width, namely and L for each situation. In this research, the results showed that probability meetings depend on changes in box width and quantum number of particles, while particle energy levels depend on the length of the box and the quantum number of particles. Based on the relation between probabilities and expectation values, the most stable size of the box to find the particles in ground state to the fourth excitation state is at the width of and L .
The Schrodinger equation for a bound state includes the classical potential V(r) for which –d/dxj V represents Fj or force in the j direction. It has been argued in a previous note (1), that one may attribute physical meaning to the Fourier series of V(r). In such a case, V(r) and W(r) (the wavefunction) are quantities averaged over momentum (or vectors) as well as being averages over time. One may write the product of V(r)W(r) as one of two Fourier series and then reorganize into a series with basis exp(ikr). In such a case, one examines an interaction with V at each momentum wave level. Then the average is only over time as different k momentum states of in W combine with different p momentum states of the Fourier series of V(r). For a p momentum wave, one may write: p2/2m fp + Sum k Vk f(p-k) = E fp where W= Sum over p fp exp(ipx) in one dimension ((1)) The objective of this note is to observe differences in the interaction of a single plane wave with a potential ((1)) and the interaction of W with V in the Schrodinger equation. In particular, for a particle in a box with infinite walls, V(x)=0 inside the one dimensional box, yet the Fourier series of W includes all p values. From ((1)), even though V(x)=0 as an average, there seems to still be an interaction with various Vk values (Vk= the kth Fourier transform) in the interior of the box as ((1)) holds at all x points.
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.