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The Journal of Chemical Physics

A note on semiclassical bound states and correspondence principles

Francis J. McLafferty, Thomas F. George

Published Apr 1, 1976• 0 citations
Publisher

Abstract

Semiclassical bound state theory is considered from the viewpoint of the phase space representations of quantum mechanics. In the small h/ limit, within a representation defined by the ordering chosen for the noncommuting position and momentum operators, we obtain: (1) equations of motion, which need not be classical and (2) correspondence principles in action-angle variables, regarded as those initial conditions on the equations of motion which dominate in the small h/ limit. The Weyl ordering is seen to generate the classical equations of motion and the normal correspondence result. Possible evaluation of semiclassical bound state energies is discussed by means of the eigenvalue approach to classical mechanics used by Prigogine and co-workers.

DOI
10.1063/1.432602

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Semiclassical bound state theory is considered from the viewpoint of the phase space representations of quantum mechanics. In the small h/ limit, within a representation defined by the ordering chosen for the noncommuting position and momentum operators, we obtain: (1) equations of motion, which need not be classical and (2) correspondence principles in action-angle variables, regarded as those initial conditions on the equations of motion which dominate in the small h/ limit. The Weyl ordering is seen to generate the classical equations of motion and the normal correspondence result. Possible evaluation of semiclassical bound state energies is discussed by means of the eigenvalue approach to classical mechanics used by Prigogine and co-workers.
The semiclassical formula for matrix elements, sometimes called the Heisenberg correspondence principle, relates matrix elements (operators in energy representation) to phase space functions (Weyl representatives). The formula does not make sense for arbitrary operators; when it is valid it implicitly fixes the relative phases of the eigenfunctions of the Hamiltonian. The conventions, which have to be used for the wavefunctions in position or momentum representation, are given here in explicit form, and we present a class of operators related to coherent states of high energy for which the Heisenberg correspondence principle holds.
The classical-quantum correspondence is developed in its most natural setting, i.e., that of phase space distributions. Specifically, the Wigner–Weyl representation of the two fundamental quantum densities ‖n≳<n‖ and ‖n≳<m‖, which are eigenstates of the quantum Liouville operator, are shown, for integrable systems, to yield stationary and nonstationary classical Liouville eigenstates in the ℏ→0 limit. The former are uniform distributions on semiclassically quantized tori, whereas the latter are nonuniform distributions on similar tori at intermediate actions. Applications to semiclassical mechanics in action-angle variable, the Heisenberg correspondence for matrix elements and the computation of vibrational intensities are provided.
The physical content of a theory is not intrinsically tied to any single mathematical formalism. Both classical and quantum mechanics admit equivalent representations, notably in phase space and in Hilbert space, related by the Wigner-Weyl correspondence. While this correspondence has long been studied in mathematical physics, its foundational and operational implications are often left implicit. Here we give a systematic account of what changes, and what does not, when classical and quantum theories are expressed in each other's native language. This representational viewpoint separates artifacts (such as the appearance of non-positivity or negativity under certain maps) from robust structural distinctions that persist across representations, in particular noncommutativity and its ℏ\hbarℏ-dependent ⋆\star⋆-deformation of the classical algebra. We develop the comparison at the level of states, kinematics, and dynamics, and extend it to measurement by formulating both outcome statistics and state-update rules within the same framework.
The objective of this thesis is to describe the fundamental concepts relating to the reformulation of quantum mechanics in phase space. It is assumed that the interested reader is familiar with the principles and techniques of ordinary quantum mechanics. In classical statistical mechanics the expectation values of physical quantities are calculated as averages over phase space distribution functions. It is possible to obtain a similar procedure in quantum mechanics. However, phase space is a classical concept and thus has no quantum mechanical equivalent, owing to the non-commutability of the operators p and q. A sensible basic requirement for the formulation of quantum mechanics in phase space is a linear one-one mapping between quantum operators and classical functions. This was achieved by the pioneering work of Weyl, Wigner and Moyal. The phase space that they devised we shall call "pseudo phase space". It is completely quantum. The pseudo phase space variables are represented by commuting c-numbers of momentum, p, and position, q; they are the result of applying the Weyl correspondence rule to the operators p and q, respectively. In some ways the pseudo phase space formulation of quantum mechanics appears to return us to an "almost" classical arena, since we dispense with the calculus of non-commuting operators for purely algebraic methods. The pseudo phase space formulation of quantum mechanics is self-contained. That is, there is no need, in principle, to switch to the Schroedinger or Heisenberg pictures when solving physical problems, although it may often be convenient to do so. The classical appearance of the pseudo phase space scheme is especially useful when considering the semi-classical limit of quantum mechanics. In fact, for potentials up to and including the harmonic oscillator the equations represent classical motion. The structure of the thesis is such that it takes the reader steadily through the major concepts of pseudo phase space theory. The mathematical techniques that shall be needed are developed early in Chapter 1. These are used throughout the thesis. This presents the advantage that the reader is not faced with learning new mathematical methods as the thesis proceeds. The pseudo phase space formulation of quantum mechanics as found applications in all areas of mathematical physics. Hence, there is a considerable amount of specialist literature available on the subject. Itis hoped that this thesis serves has an introduction.
A unified treatment of quantum mechanical oscillatory motion in one dimension is presented in a phase space formalism which is especially adapted to the semiclassical energy domain and closely related to a `naive' quantization of action and angle variables. Characteristics of this scheme are non-classical symmetry properties of the phase space functions representing density operators and observables and the inclusion of half-Bohr orbits besides the familiar Bohr orbits. Over long time intervals the quantum evolution can be well approximated by a Hamiltonian flow along these distinguished classical orbits. The interplay of this reduced classical evolution and the symmetry properties of the phase space functions results in a consistent quantitative description of quantum interference effects which are most clearly seen in the revivals of wavepackets.
We review various methods of deriving expressions for quantum-mechanical quantities in the limit when hslash is small (in comparison with the relevant classical action functions). To start with we treat one-dimensional problems and discuss the derivation of WKB connection formulae (and their reversibility), reflection coefficients, phase shifts, bound state criteria and resonance formulae, employing first the complex method in which the classical turning points are avoided, and secondly the method of comparison equations with the aid of which uniform approximations are derived, which are valid right through the turningpoint regions. The special problems associated with radial equations are also considered. Next we examine semiclassical potential scattering, both for its own sake and also as an example of the three-stage approximation method which must generally be employed when dealing with eigenfunction expansions under semiclassical conditions, when they converge very slowly. Finally, we discuss the derivation of semiclassical expressions for Green functions and energy level densities in very general cases, employing Feynman's path-integral technique and emphasizing the limitations of the results obtained. Throughout the article we stress the fact that all the expressions obtained involve quantities characterizing the families of orbits in the corresponding purely classical problems, while the analytic forms of the quantal expressions depend on the topological properties of these families. This review was completed in February 1972.