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CRC Press eBooks

The Schrodinger Equation and the Particle-in-a-Box

Steven A. Adelman

Published May 31, 2021• 0 citations
Publisher

Abstract

In Chapters 4 – 6 , we lay out the full formal basis of quantum mechanics, and in the succeeding chapters, we describe increasingly advanced applications of this basis. However, in order to convey some feeling for quantum mechanics before developing its full formal machinery in this chapter, we introduce the most useful quantum equation, the time-independent Schrodinger equation , and then apply it to one of the simplest quantum systems, the instructive one-dimensional particle-in-a-box system.

DOI
10.1201/9780429155741-3

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In Chapters 4 – 6 , we lay out the full formal basis of quantum mechanics, and in the succeeding chapters, we describe increasingly advanced applications of this basis. However, in order to convey some feeling for quantum mechanics before developing its full formal machinery in this chapter, we introduce the most useful quantum equation, the time-independent Schrodinger equation , and then apply it to one of the simplest quantum systems, the instructive one-dimensional particle-in-a-box system.
Abstract A discussion of the physical meaning of the Schrödinger wave equation can not only constitute an exciting introduction to some of the more abstract ideas of quantum mechanics, but serves more generally as a useful demonstration of the application of mathematics to modern physics. This frontline uses physical concepts and mathematical techniques that would be accessible to a sufficiently interested secondary school student, in order to derive the simplest, one-dimensional case of the time-independent Schrödinger equation: the derivation relies only upon aspects of Newtonian/wave mechanics, quantum theory, complex numbers and calculus that would be covered in an advanced secondary school syllabus.
There are certain prime features of physical systems—notably rotation and its associated angular momentum—that simply do not appear in a one-dimensional world. This chapter introduces the three-dimensional Schrodinger equation and applies it to the analysis of a particle in a three-dimensional box and to the spherically symmetric wave functions of hydrogen. The time-independent Schrodinger equation can be viewed in a way that gives it a family resemblance to many other differential equations of physics, and which expresses its structure in very general terms. A computer solution uses dimensionless variables based on natural units. The Schrodinger theory does not have the limitations of the Bohr theory. Schrodinger theory incorporates the well-established wave nature of matter and can be generalized to analyze systems for which the Bohr theory has proven inadequate: multi-electron atoms, chemical properties of atoms, molecular and solid-state physics and chemistry, as well as more subtle effects in hydrogen itself.
Our modern understanding of atoms, molecules, solids, atomic nuclei, and elementary particles is largely based on quantum mechanics. Quantum mechanics grew in the mid-1920s out of two independent developments: the matrix mechanics of Werner and the wave mechanics of Erwin Schrödinger. For the most part this chapter follows the path of wave mechanics, which is more convenient for all but the simplest calculations. The general principles of the wave mechanical formulation of quantum mechanics are laid out and provide a basis for the discussion of spin, identical particles. and scattering processes. The general principles are supplemented with the canonical formalism to work out the Schrödinger equation for charged particles in a general electromagnetic field. The chapter ends with the unification of the approaches of wave and matrix mechanics by Paul Dirac, and a modern approach, known as Hilbert space, is briefly described.
The Schrödinger equation assumes that a particle behaves as a wave and yields a solution in terms of wave function and the energy of the particle under consideration. Once the wave function is known, then everything about the particle can be deduced from the wave function. This chapter covers the development of the Schrödinger wave equation and its applications to one-dimensional systems. Time-dependent and time-independent Schrödinger equations, bound and scattering states, probability density, probability current and expectation values, the solution of the time-independent 1D-Schrödinger equation for a free particle, infinite as well as finite potential wells, potential steps, and the finite potential barrier are discussed in detail in the chapter. The phenomenon of tunneling, relevance and the importance of the free particle, potential wells and potential barriers to contemporary fields of physics and chemistry, periodic solids and their band structures, the Kronig-Penney model, confined states in quantum wells, and wires and dots are other topics presented in innovative manners in the chapter. The importance of the topics presented here is demonstrated through carefully chosen solved examples and unsolved exercises from contemporary fields of sciences.
This chapter focuses on the time-dependent Schrödinger equation and its solutions for several prototype systems. It provides the basis for discussing and understanding quantum dynamics in condensed phases, however, a full picture can be obtained only by including also dynamical processes that destroy the quantum mechanical phase. Such a full description of quantum dynamics cannot be handled by the Schrödinger equation alone; a more general approach based on the quantum Liouville equation is needed. This important part of the theory of quantum dynamics is discussed in Chapter 10. Given a system characterized by a Hamiltonian Ĥ , the time-dependent Schrödinger equation is For a closed, isolated system Ĥ is time independent; time dependence in the Hamiltonian enters via effect of time-dependent external forces. Here we focus on the earlier case. Equation (1) is a first-order linear differential equation that can be solved as an initial value problem.
In the past few chapters, the Schrödinger equation has been developed and applied to the solution of a number of quantum mechanical problems, mainly to develop experience with the results of simple and common systems. The results from these examples can be summarized relatively simply. In general, quantization enters the problem through the non-commuting nature of conjugate operators such as position and momentum as well as from classical boundary quantization. This has led to the Schrödinger equation itself being the primary equation of motion for the wave function solution to the problem. In essence, duality is incredibly important and is the basic method by which the electron is treated as a wave, rather than as a particle, and the wave equation of interest is the Schrödinger equation. When boundary conditions are applied, either through potential barriers or through the form of the potential (as in the harmonic oscillator), the time-independent Schrödinger equation yields solutions that are often special functions. Examples of this are the sines and cosines in the rectangular-barrier case, the Airy functions in the triangular-well case, and the Hermite polynomials in the harmonic oscillator case.