Abstract Chapter 7 illustrates the results obtained by applying the Schrödinger equation to a simple pedagogical quantum system, the particle in a one-dimensional box. The wave functions are seen to be sine waves; their wavelengths are evaluated and used to calculate the quantized energies via the de Broglie relation. An energy-level diagram of some of the energies is constructed; on it are illustrations of the corresponding wave functions and probability distributions. The wave functions are seen to be either symmetric or antisymmetric about the midpoint of the line representing the box, thereby providing a lead-in to the later exploration of certain symmetry properties of multi-electron atoms. It is next pointed out that the Schrödinger equation for this system is identical to Newton’s equation describing the vibrations of a stretched musical string. The different meaning of the two solutions is discussed, as is the concept and structure of linear superpositions of them.
Abstract Chapter 7 illustrates the results obtained by applying the Schrödinger equation to a simple pedagogical quantum system, the particle in a one-dimensional box. The wave functions are seen to be sine waves; their wavelengths are evaluated and used to calculate the quantized energies via the de Broglie relation. An energy-level diagram of some of the energies is constructed; on it are illustrations of the corresponding wave functions and probability distributions. The wave functions are seen to be either symmetric or antisymmetric about the midpoint of the line representing the box, thereby providing a lead-in to the later exploration of certain symmetry properties of multi-electron atoms. It is next pointed out that the Schrödinger equation for this system is identical to Newton’s equation describing the vibrations of a stretched musical string. The different meaning of the two solutions is discussed, as is the concept and structure of linear superpositions of them.
Quantum mechanics was initially formulated as a type of matrix theory by Heisenberg and collaborators. Soon after, it was alternately expressed by Schrödinger as a wave theory through what is now referred to as the Schrödinger wave equation. Schrödinger and Eckart showed that these two approaches were equivalent manifestations of the same underlying formalism, viz., quantum theory. Quantum theory is formulated in this book (Chapter 5) via six postulates. In order that this postulational approach not be too abstract, it is helpful first to analyze a system that is easily treated by quantum theory. We do so in this chapter, in which the so-called quantal box is studied. The analysis is carried out using the Schrödinger equation, which is introduced in this chapter but without the formal statements of the postulates. Because the quantal-box problem is similar mathematically to the problem of describing the clamped, vibrating string of classical physics, the string is also analyzed in this chapter. This provides not only a comparison system for the box, but also a brief review of classical waves and wave theory. We also include a section on Hermitian differential operators, Sturm–Liouville systems and the Dirac delta function. All of this material serves as an introduction to Chapters 4 and 5. We begin with the string. Because many readers will already have seen aspects of the following analysis, we put all of Section 3.1 in small print. This section may be omitted by the knowledgeable reader; the crucial result is Eq. (3.3).
The chapter presents the first application of wave ideas to quantum particle descriptions, including describing the Davisson–Germer experiment, in which electrons were diffracted as waves from crystals. The work of famous early developers of quantum mechanics—Planck, Einstein, and de Broglie—led to relating momentum to wavelength, and energy to frequency. The wave function and its probability interpretation by Born are introduced. The wave functions of a particle in a box potential are exactly analogous to classical standing waves, giving these matter waves quantized energies just as frequencies are quantized in the harmonic series of a stringed instrument. The Heisenberg uncertainty principle follows from the general wave analysis. Zero-point motion and zero-point energy are important concepts resulting from the application of wave ideas to particles.
Abstract This chapter covers the rudiments of quantum theory, including the dual nature of light and matter, the Uncertainty Principle and probability concept, the electronic wavefunction, and the probability density function. Numerical examples are given to show that given the electronic wavefunction of a system, the probability of finding an electron in a volume element around a certain point in space can be readily calculated. Finally, the electronic wave equation, the Schrödinger equation, is introduced. This discussion is followed by the solution of a few particle-in-a-box problems, with the ‘box’ having the shape of a wire (one-dimensional), a cube, a ring, or a triangle. Where possible, the solutions of these problems are then applied to a chemical system.
In this chapter, the Schrödinger equation is “derived” for particles that can be described by de Broglie waves. The Schrödinger equation is very different from the corresponding equation of motion in classical mechanics. In order to illustrate the fundamental differences between the two theories, one of the simplest problems of particle dynamics is solved in both Newtonian and quantum mechanics. This simple example also helps to show that quantum mechanics is the fundamental theory and classical mechanics is an approximation, a remarkably good approximation, when considering macroscopic objects. The solution of the Schrödinger equation is presented for a particle inside a box and the quantization condition is derived. The amazing possibility of quantum tunneling when a particle is incident on a barrier of height larger than the energy of the incident particle is also discussed. Finally the three-dimensional Schrödinger equation is solved for the hydrogen atom.
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).
Chapter 2 begins with a discussion of the de Broglie wave concept that is the foundation of quantum mechanics. The idea that particles can exhibit wave-like behavior is an important part of the explanation of why atoms have discrete energy levels and make transitions in which electromagnetic radiation is absorbed or emitted at specific frequencies. Important aspects of how quantum systems may be observed and how they develop in time are presented. The Schrödinger equation is introduced and the importance of the wavefunction covered. Mathematical simplifications that arise from considering symmetry are covered. Several examples of simple quantum systems are presented in which the calculation of electronic energy structure based on boundary conditions is illustrated. Sections on wave–particle duality and quantum observables are followed by others on the dynamics of two-level systems, mathematically complete representations of arbitrary states, and standard approaches for handling the temporal development of wavefunctions.