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The Journal of Chemical Physics

Linear Canonical Transformations in the Theory of Vibrational-Rotational Interactions in Molecules. A Practical Closed Form N-Dimensional Procedure

Norman M. Witriol

Published Dec 1, 1971• 2 citations
Publisher

Abstract

A general N-dimensional linear transformation is written, wherein each original variable xi, pi (i=1, ···, N) is expressed in closed form as a linear function of the 2N transformed variables xi′, pi′ A set of 2N2-N relationships between the linear coefficients is then derived for the transformation to be canonical. This procedure provides one with the most general form of N-dimensional linear canonical quantum mechanical transformation, while giving the operators in closed form. The procedure is compared with the alternate method of using unitary generators, and its advantages over that method are discussed.

DOI
10.1063/1.1675649

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Abstract Canonical transformations have been widely used to simplify Hamiltonians and other operators. In molecular and in solid state theory, the so‐called Van Vieck expansion is usually employed for this purpose while in theories of particles interacting with fields a combination of canonical transformations in closed form with Van Vleck type expansions has been found effective. For some of the transformations used in applications formulas in closed form are well known. It will be shown here that such formulas can be derived whenever the transformation function is bilinear in the canonical variables, and further that the use of matrix operators makes it possible to simplify these derivations substantially. The Cayley‐Hamilton theorem is then used to express the expansions for the matrix operators in closed form. The number of separate operator terms appearing in the formulas thus obtained is the same as the rank of the matrices used. To calculate the coefficients of these operator terms a new type of special functions is introduced. The resulting linear canonical transformations include generalized rotations in both ordinary and phase‐space. Explicit results have been obtained for several two‐ to four‐dimensional problems.
The claim that unitary transformations in quantum mechanics correspond to the canonical transformations of classical mechanics is not correct. The spectra of operators produced by unitary transformation of Cartesian coordinate and momentum operators (q, k) are necessarily continuous over the entire real domain of their eigenvalues. Operators with spectra which are not everywhere continuous are generated from (q, k) by one-sided unitary transformations U for which U†U = 1 but for which UU† commutes with either q or k (but not both). If UU† commutes with k, the new coordinates and momenta (r, s) satisfy commutation relations [sm, rn] = 2πi1δm,n, [sm, sn] = 0, but [rm, rn] ≠ 0; (r, s) are canonical only for one-dimensional systems. The properties of one-sided unitary transformations are described; they are characterized by φ(K), the eigenvalue of UU†. The one-dimensional case for which the one-sided unitary transformation is canonical is discussed in detail. A prescription is given for obtaining the operator canonically conjugate to any one-dimensional observable. Generalization to higher dimensions is also discussed.
We show that the group of linear canonical transformations in a 2N-dimensional phase space is the real symplectic group Sp(2N), and discuss its unitary representation in quantum mechanics when the N coordinates are diagonal. We show that this Sp(2N) group is the well-known dynamical group of the N-dimensional harmonic oscillator. Finally, we study the case of n particles in a q-dimensional oscillator potential, for which N = nq, and discuss the chain of groups Sp(2nq)⊃Sp(2n)×O(q). An application to the calculation of matrix elements is given in a following paper.
The quantum mechanical relationships between time-dependent oscillators, Hamilton-Jacobi theory and an invariant operator are clarified by making reference to a system with a generalized oscillator. We introduce a linear transformation in position and momentum, and show that the correspondence between classical and quantum transformations is exactly one-to-one. We found that classical canonical transformations are constructed from quantum unitary transformations as long as we are concerned with linear transformations. We also show the relationship between the invariant operator and a linear transformation.