Abstract As stated in the preface, it is only through the use of quantum mechanics that one can get a real understanding of the working of the sophisticated methods that turned high-resolution NMR into a fundamental and powerful tool for the investigation of molecules, especially in the liquid state. However useful, the classical and naive quantum descriptions given in Chapter 1 suffice only for interpreting the simplest version of NMR spectroscopy, namely the resonance spectra obtained either by the CW method or by the Fourier transform of the FID following a single r.f. pulse. As regards methods such as 2D spectroscopy, these descriptions are fundamentally inadequate and provide at best a qualitative and more-or-less intuitive feeling of what happens, very often with serious conceptual difficulties.
Abstract As stated in the preface, it is only through the use of quantum mechanics that one can get a real understanding of the working of the sophisticated methods that turned high-resolution NMR into a fundamental and powerful tool for the investigation of molecules, especially in the liquid state. However useful, the classical and naive quantum descriptions given in Chapter 1 suffice only for interpreting the simplest version of NMR spectroscopy, namely the resonance spectra obtained either by the CW method or by the Fourier transform of the FID following a single r.f. pulse. As regards methods such as 2D spectroscopy, these descriptions are fundamentally inadequate and provide at best a qualitative and more-or-less intuitive feeling of what happens, very often with serious conceptual difficulties.
This authoritative, advanced introduction provides a complete, modern perspective on quantum mechanics. It clarifies many common misconceptions regarding wave/particle duality and the correct interpretation of measurements. The author develops the text from the ground up, starting from the fundamentals and presenting information at an elementary level, avoiding unnecessarily detailed and complex derivations in favor of simple, clear explanations. He begins in the simplest context of a two-state system and shows why quantum mechanics is inevitable, and what its relationship is to classical mechanics. He also outlines the decoherence approach to interpreting quantum mechanics. Distinguishing features: Provides a thorough grounding in the principles and practice of quantum mechanics, including a core understanding of the behavior of atoms, molecules, solids, and light. Utilizes easy-to-follow examples and analogies to illustrate important concepts. Helps develop an intuitive sense for the field, by guiding the reader to understand how the correct formulas reduce to the non-relativistic ones. Includes numerous worked examples and problems for each chapter.
To obtain a basic understanding of how and why quantum computing works, one needs to understand quantum theory. In this book we treat quantum mechanics as an axiomatic theory, with some interpretations where possible. The implications of quantum mechanics are often counter intuitive, or rather, beyond intuition, since we have no direct experience of the quantum world as we do the classical. We assume no prior knowledge of quantum mechanics, and will develop all the basic tools and ideas necessary for a sound grasp of the fundamentals of the theory, especially what is relevant for two-state systems that we’ll use as qubits. For a more detailed picture, the reader is referred to standard texts on quantum mechanics, such as the books by J. J. Sakurai [60], R. Shankar [62], C. Cohen-Tannoudji [20], E. Merzbacher [49] etc. or the Feynman Lectures on Physics Vol III [34].
This textbook provides ample opportunities for practice and real experimental demonstrations. Conceptual understanding and mastering key techniques are enhanced by rigorous derivations, numerous worked examples, more than 300 exercises, about 150 problems and 16 computer codes. The preface summarizes all of the key concepts and formulas, along with a detailed schedule for teaching. The first three chapters introduce the quantum idea, wave-particle duality, operators and measurement. The Noether theorem is invoked to introduce the Schrödinger equation, followed by applications to infinite and finite quantum wells, quantum tunneling, harmonic oscillators, Heisenberg equation of motion, uncertainty principle, blackbody radiation and photoelectric effect. Chapters 4 and 5 are on angular momentum, the hydrogen atom and time-independent approximate methods. Chapters 6 and 7 are on spin and time-dependent perturbation theory. Chapters 8, 9 and 10 are on molecular orbitals, energy bands, quantum transport, scanning tunneling microscopy, lattice vibrations, Berry phase and quantum computing. The book is intended for a one-semester or one-year course and is also appropriate for researchers in related fields.
The difficulties of the old quantum theory were largely dispelled by the development of quantum mechanics in the 1920s. First Heisenberg (1925) developed the rather abstract matrix mechanics and soon after Schro¨dinger (1926; see also Eckart, 1926) developed the physically more appealing wave mechanics. Subsequently he showed them to be mathematically equivalent. The physicists were greatly relieved; now they had once again a mathematical formalism that enabled the results of experiments to be calculated. It was possible to move forward. It is certainly a very elegant and indeed beautiful formalism, and does enable the results of many physical measurements to be calculated with great accuracy. It is used daily by atomic and nuclear physicists; there is no other way to make calculations. From the earliest days there has been intense debate about the interpretation of quantum mechanics, and it shows no signs of being settled; if anything it is becoming more intense over the years. As Penrose has remarked, no one understands quantum mechanics. Feynman (1967; see also Sykes, 1994) also admitted that ‘nobody understands quantum mechanics’, and Einstein once remarked: ‘I have thought a hundred times as much about the quantum problems as I have about general relativity theory’ (Pais, 1994, p. 57). It should therefore be evident that the most that can be done here is to try to show where the real difficulties lie, and how the failure to recognize that quantum mechanics is an essentially statistical theory has led to a series of confusing quantum paradoxes. It is just these paradoxes that have often been used to support theological speculations. It is useful to ask what ‘understanding quantum mechanics’ actually means. Certainly it means being able to calculate the results of many measurements. The same applies to Newton’s theory of gravitation, which we understand in the sense that we can use it as a basis of calculation, although we do not really understand the gravitational force itself. Very often, especially in modern physics, the mathematical formalism does not give us the sort of intuitive physical feeling for what is going on that we often obtain from classical mechanics. Perhaps we can never achieve more than this for quantum mechanics. In classical mechanics we can assume that a property that is measured objectively exists prior to the interaction of the measuring apparatus with the observed system. Quantum mechanics, however, ‘is incompatible with the proposition that measurement discovers some unknown but pre-existing property’ (Peres, 1997, p. 14). There is an important distinction between mysteries and absurdities. We may be forced to live with mysteries, but there is no reason why we should put up with absurdities such as the wave-particle duality, tunnelling through potential barriers, acausal events and the collapse of the wave function. These are the quantum paradoxes that will be discussed later on. They arise within the Copenhagen interpretation of quantum mechanics and are solved by other interpretations. These alternative interpretations enable us to make conjectures about what is going on, even though we cannot understand it in detail. This is acceptable and a stimulus to further research. It is certainly difficult enough to understand quantum mechanics, but there is no need to try to visualize logical absurdities in the effort to do so. Quantum mechanics is a mathematical formalism that makes it possible to calculate the results of some experiments. Anything more than this, such as questions about the interpretation of what is measured and whether it tells us what is actually going on in the system being studied, belongs to philosophy. Thus we are concerned here with what is essentially a philosophical debate; if it were just a matter of physics the debate would have been settled long ago. One of the difficulties is that it invokes the results of experiments and uses the language of quantum mechanics. Inevitably this language uses philosophical terms and then it is easy to give the impression that the philosophical propositions are in some way entailed by the physical results. These in turn can influence theological thinking. In order to be quite clear which arguments are justified and which are not, it is essential to separate the three levels of discourse: physical, philosophical and theological. Our task is to relate these together, and this immediately raises the traditional problems of the philosophy of science, including the relation of experiment to theory, and of theory to explanation. We begin by discussing experiments, distinguishing between those that are real and those that are imaginary.
Abstract We are now equipped with the necessary mathematical background to analyse NMR in quantum-mechanical terms. In this chapter, the analysis is restricted to standard NMR, essentially the free-induction decay following a single r.f. pulse. The first section deals with the case when the only interaction experienced by the spins is the Zeeman interaction with an external field. It illustrates the way in which quantum mechanics is used in practice and its main result is a quantum justification of the equation of motion of the magnetization derived in Chapter 1 by a purely classical approach. The second section is a simplified description of chemical shifts and indirect interactions and of their influence on the NMR spectra. For such a simple problem, it will already become apparent that the formal machinery developed in the previous chapters is far superior to the classical or naive quantum methods, as regards the ease and the simplicity with which quantitative results are obtained.