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The Journal of Chemical Physics

Action-angle variables in quantum mechanics

Stuart D. Augustin, HERSCHEL A. RABITZ

Published Dec 15, 1979• 57 citations
Publisher

Abstract

Conventional quantum mechanical treatments of many systems have worked with coordinates and momenta that are not canonically conjugate. In this work it is shown how the quantum expressions may be reformulated in terms of the canonical set of action-angle variables, and specific examples of the harmonic oscillator, linear rotor, and triaxial rotor are presented. When expressed in these terms, the quantum mechanics take on a form which can be directly related to analogous results from classical mechanics. In addition, it becomes possible to express the Hamiltonian in the minimum number of coordinates. It is also shown that the common assumption of an exponential form for the overlap of canonical coordinate and momentum eigenstates is false for an asymmetric rotor. This has important implications for the quantization rules applicable to nonseparable systems.

DOI
10.1063/1.438309

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Conventional quantum mechanical treatments of many systems have worked with coordinates and momenta that are not canonically conjugate. In this work it is shown how the quantum expressions may be reformulated in terms of the canonical set of action-angle variables, and specific examples of the harmonic oscillator, linear rotor, and triaxial rotor are presented. When expressed in these terms, the quantum mechanics take on a form which can be directly related to analogous results from classical mechanics. In addition, it becomes possible to express the Hamiltonian in the minimum number of coordinates. It is also shown that the common assumption of an exponential form for the overlap of canonical coordinate and momentum eigenstates is false for an asymmetric rotor. This has important implications for the quantization rules applicable to nonseparable systems.
Quantum action-angle variables are used to describe and analyze a number of familiar systems. For a given system, the quantum canonical transformation from the old coordinates, e.g., linear or polar, to the new coordinates, action-angle variables, is found by generalizing the corresponding classical transformation using a method based upon the correspondence principle, the Hermiticity and canonical nature of the old coordinates, and the requirement that the Hamiltonian be independent of the quantum angle variable. The bound-state energy levels and other important system properties follow immediately from the canonical transformation. Harmonic oscillators of various dimensions and the three-dimensional angular momentum system are used as illustrations; these illustrations provide interesting alternatives to the usual quantum treatments.
The quantum-mechanical description of phase and angle variables is reviewed, with emphasis on the proper mathematical description of these coordinates. The relations among the operators and state vectors under consideration are clarified in the context of the Heisenberg uncertainty relations. The familiar case of the azimuthal angle variable $\ensuremath{\phi}$ and its "conjugate" angular momentum Lz{L}_{z}Lz​ is discussed. Various pitfalls associated with the periodicity problem are avoided by employing periodic variables ($sin\ensuremath{\phi}$ and $cos\ensuremath{\phi}$ to describe the phase variable. Well-defined uncertainty relations are derived and discussed. A detailed analysis of the three-dimensional harmonic oscillator excited in coherent states is given. A detailed analysis of the simple harmonic oscillator is given. The usual assumption that a (Hermitian) phase operator $\ensuremath{\varphi}$ (conjugate to the number operator NNN) exists is shown to be erroneous. However, cosine and sine operators CCC and SSS exist and are the appr\'opriate phase variables. A Poisson bracket argument using action-angle (rather JJJ, $cos\ensuremath{\varphi}$, $sin\ensuremath{\varphi}$) variables is used to deduce CCC and SSS. The spectra and eigenfunctions of these operators are investigated, along with the important "phase-difference" periodic variables. The properties of the oscillator variables in the various types of states are analyzed with special attention to the uncertainty relations and the transition to the classical limit. The utility of coherent states as a basis for the description of the evolution of the density matrix is emphasized. In this basis it is easy to identify the classical Liouville equation in action-angle variables along with quantum-mechanical "corrections." Mention is made of possible physical applications to superfluid systems.
Based on (i) the spectral resolution definition of the momentum operator, (ii) the linearity of correspondence between physical observables and quantum Hermitian operators, (iii) the definition of conjugate coordinate-momentum variables in classical mechanics, and (iv) the invariance of the classical Hamiltonian to canonical transformations (transformations that change from one set of conjugate variables to another), we show that the $[\stackrel{\ifmmode \hat{}\else \^{}\fi{}}{x},\stackrel{\ifmmode \hat{}\else \^{}\fi{}}{p}]$ coordinate-momentum commutator must have the value ihihih where hhh is a real nonzero number (which we can identify with the experimentally determined $\ensuremath{\hbar}$). The results are then extended to include all generalized coordinates and their conjugate momenta as well as the Cartesian special-relativistic case.
Angle and action operators (w, j) for the simple harmonic oscillator are treated as resulting from a canonical transformation of coordinate and momentum operators (q, k) generated by a one-sided unitary operator U such that U†U = 1 and UU† commutes with k but not with q. From the discrete spectrum of the number operator n, eigenvectors |η〉 are constructed for every real value of η; the set {|η〉} is complete and orthogonal. Another complete set {|W〉} is obtained, consisting of the Fourier transforms of the kets in the set {|η〉}. The angle operator is w=U†qU=∫dW |W〉 W 〈W|. The set {|W〉} is not orthogonal; |W〉 is not an eigenvector of w. If v is defined as ∫dW|W〉exp (−2πiW) 〈W|, then the creation and destruction operators are given by a = vn½, a† = n½v†. v is a one-sided unitary operator such that vv† = 1, but v†v = 1 − |0〉 〈0|, where |0〉 is the ground state of the oscillator; v and v† are similar to the operators E- and E+ of Carruthers and Nieto. The Weyl transforms of w and j = 2πℏ(n + ½1) are the classical angle and action variables of the oscillator. The Weyl transform is formulated in terms of the coherent states of the oscillator. A time operator canonical to the Hamiltonian is defined as t = 2πw/ω (ω/2π = frequency). The observables for the oscillator are also given in the Heisenberg picture and their classical limits are considered.
Operators conjugate to the Hamiltonian are constructed explicitly for the quantum harmonic oscillator by two approaches in the space spanned by the eigenstates of qqq and the eigenstates of ppp. The operators are quantum analogs of a classical angle variable divided by the oscillator frequency. Matrix elements have been evaluated in the coherent state representation. Either conjugate operator can be used to construct an explicitly time-dependent operator invariant. It can be used as the starting point in a new perturbative procedure for constructing invariant operators for nonlinear, nonautonomous Hamiltonians.