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The Journal of Chemical Physics

Quantized vortices around wavefunction nodes. II

Joseph O. Hirschfelder, C. J. Goebel, Ludwig W. Bruch

Published Dec 15, 1974• 151 citations
Publisher

Abstract

Quantized vortices can occur around nodes of wavefunctions. This fact, discovered by Dirac (1931) but little noted since, is rederived here and examples are discussed. The derivation depends only on the wavefunction being single valued and continuous. Since the derivation does not depend upon the dynamical equations, the quantized vortices are expected to occur for many types of waves (i.e., electromagnetic, acoustic, etc.). Such vortices have appeared in the calculations (McCullough and Wyatt, Kuppermann) of the H + H2 molecular collisions and play a role in the chemical kinetics. In a companion paper, it is shown that quantized vortices occur when optical waves are internally reflected from the face of a prism or particle beams are reflected from potential energy barriers.

DOI
10.1063/1.1681900

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Quantized vortices can occur around nodes of wavefunctions. This fact, discovered by Dirac (1931) but little noted since, is rederived here and examples are discussed. The derivation depends only on the wavefunction being single valued and continuous. Since the derivation does not depend upon the dynamical equations, the quantized vortices are expected to occur for many types of waves (i.e., electromagnetic, acoustic, etc.). Such vortices have appeared in the calculations (McCullough and Wyatt, Kuppermann) of the H + H2 molecular collisions and play a role in the chemical kinetics. In a companion paper, it is shown that quantized vortices occur when optical waves are internally reflected from the face of a prism or particle beams are reflected from potential energy barriers.
Quantized vortices can occur around nodal points in wavefunctions. The derivation depends only on the wavefunction being single valued, continuous, and having continuous first derivatives. Since the derivation does not depend upon the dynamical equations, the quantized vortices are expected to occur for many types of waves such as electromagnetic and acoustic. Such vortices have appeared in the calculations of the H + H2 molecular collisions and play a role in the chemical kinetics. In a companion paper, it is shown that quantized vortices occur when optical waves are internally reflected from the face of a prism or particle beams are reflected from potential energy barriers.
The flux of probability density corresponding to a complex wavefunction, ψ=ψr+iψi, can form vortices which rotate about a nodal region of ψ, and have integer values of the circulation numbers. For one particle wavefunctions (or for approximate natural spin molecular orbitals), the vortices are either axial or toroidal. The axial vortices have angular momentum dipole moments which are usually quantized only if the wave function is an eigenfunction of Lz. The axial vortices interact with homogeneous magnetic fields whereas the toroidal interact with inhomogeneous magnetic fields. Toroidal vortices are easily created or annihilated by a perturbation which moves the nodal surface of ψi relative to the nodal surface of ψr so that these surfaces intersect or become separated. Thus, toroidal vortices are unstable and may be important only near resonance. However, axial vortices are stable since their creation requires (a) photon absorption or emission, (b) a perturbation (such as a magnetic field) which converts a real into a complex wavefunction, or (c) conversion of a toroidal into an axial vortex by expanding the nodal loop until a part of it reaches the boundary of configuration space. Thus, axial vortices should play an important role in energy transfer, photochemical processes, etc., and their circulation numbers should be good quantum numbers. A method for determining generalized first-order density matrices and natural spin–orbitals for use in scattering problems is proposed.
Exact numerical calculations are made for the scattering of quantum mechanical particles from a square two-dimensional potential barrier. This treatment is an exact analog of both frustrated total reflection of perpendicularly polarized light and the longitudinal Goos-Hänchen shift. Quantum mechanical streamlines (which are analogous to either classical mechanical trajectories or optical rays) are plotted. These streamlines are smooth, continuous, and have continuous first derivatives even through the classically forbidden region. The streamlines form quantized vortices surrounding each of the nodal points (which result from interference between the incident and reflected waves). Similar vortices occur in reactive collisions of H + H2 (McCullough and Wyatt; Kuppermann, Adams, and Truhlar) and undoubtedly play an important role in molecular collision dynamics. The theory for these vortices is given in a companion paper. A comparison is given between our numerical calculations and the stationary phase approximation (SPA). Although our incident wave packet has a half-width of more than one de Broglie wavelength in contrast to the SPA which replaces the diffuse beams by rays with delta function profiles, the agreement was surprisingly good for both the Goos-Hänchen shifts and for the reflection coefficients. However, we found that the Goos-Hänchen shift for the transmitted beam is significantly smaller than for the reflected beam, although in the stationary phase approximation these two shifts are equal. Furthermore, we found that the scattering from the potential barrier has very little effect on the shape of the wave packets. The power series expansion of the incident Debye-Picht wave packet ψI has an extremely small radius of convergence, whereas the power series for ψI*ψI has a radius of convergence of more than two de Broglie wavelengths. The imaginary velocity viis introduced into the Madelung-Landau-London hydrodynamical formulation of quantum mechanics. The corresponding imaginary streamlines will be considered in a forthcoming paper. The time-independent Schrödinger equation for real wavefunctions is reduced to solving the nonlinear first order partial differential equation: ℏ▿·vi = 2(E − V) + vi2. Here, vi is irrotational. This equation may lead to interesting new methods of solving the Schrödinger equation. It does lead to a generalization of the Prager-Hirschfelder perturbation scheme which invokes an electrostatic analogy. The philosophical implications of the hydrodynamical formulation of quantum mechanics are discussed. Penetration of a one-dimensional square potential barrier is used to demonstrate exactly how tunneling occurs by particles ``riding over the barrier'' à la Bohm. Cases are cited where quantum and classical mechanical motions are identical.
One of the key issues related to superfluidity is the existence of quantized vortices. Following recent experiments on Bose–Einstein condensates exhibiting vortices, we investigate the behavior of the wave function which solves the Gross–Pitaevskii equation. For a rotating Bose–Einstein condensate in a harmonic trap, we give a simplified expression of the Gross–Pitaevskii energy in the Thomas–Fermi regime, which only depends on the number and shape of the vortex lines. This allows us to study in detail the structure of the line of a single quantized vortex, which has a U or S shape. S type vortices exist for all values of the angular velocity Ω but are not minimizers of the energy while U vortices are minimizers and exist only for Ω sufficiently large. Finally, we study the drag created by the movement of a detuned laser beam in a condensate and the nucleation of vortices in the low density region close to the boundary layer of the cloud.
There has been a recent tendency to apply Schroedinger's wave equation to macroscopic domains, from Bose-Einstein condensates in neutron stars to planetary orbits. In these applications a hydrodynamical interpretation, involving vortices in some 'fluid' medium is often given. The vortex picture appears surprising in light of more traditional interpretations of Schroedinger's equation, and indeed often appears to rely on ad hoc analogies. The purpose of this letter is to examine the vortex hypothesis in light of a simple, transparent mathematical framework. We find that Schroedinger's equation implies waves can be vortices also for a class of wave functions. Vortices occur in pairs that perform a sort of quantum computation by collapsing into either 0 or 1. Vortices collapsing to 0 ('0-vortices') are longer-lived, and their ratio to 1-vortices is discussed.