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Canadian Journal of Physics

Superoperator methods for calculating cross sections: I. Correlation functions and the Born approximation

Ralph Eric Turner, Robert F. Snider

Published Jul 1, 1976• 7 citations
Publisher

Abstract

Quantum mechanical scattering theory has recently been formulated exclusively in terms of density operators. The present work interprets the resulting generalized collision cross sections as integrals overtime correlation functions of relative coordinate, two body operators. It is shown that a straight line trajectory approximation to these time correlation functions is identical to the Born approximation. A phase space representation of the quantum collision dynamics is formulated. In these terms, the quantum cross section can be reduced in a natural way to the corresponding classical cross section provided there is no 'singular' behaviour. It would appear that this formulation would be very appropriate for making semiclassical approximations for the differential cross sections.

DOI
10.1139/p76-157

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Quantum mechanical scattering theory has recently been formulated exclusively in terms of density operators. The present work interprets the resulting generalized collision cross sections as integrals overtime correlation functions of relative coordinate, two body operators. It is shown that a straight line trajectory approximation to these time correlation functions is identical to the Born approximation. A phase space representation of the quantum collision dynamics is formulated. In these terms, the quantum cross section can be reduced in a natural way to the corresponding classical cross section provided there is no 'singular' behaviour. It would appear that this formulation would be very appropriate for making semiclassical approximations for the differential cross sections.
The superoperator form of the collision cross section is evaluated within the distorted wave Born approximation. It is first verified that the obvious expansion methods give a result identical to that obtained by standard methods. Formalistically, the algebraic expansions of the transition operator and superoperator are shown to have parallel structures. The distorted wave Born approximation for the cross section also has a structure parallel to the structure of the Born approximation cross section. This is especially brought out by formulating the results in terms of time correlation functions. Certain simplifying features are found for cross sections averaged over initial and final velocity directions. These cross sections for internal state transitions are further simplified by averaging over a Maxwellian distribution of initial velocities in such a way as to obtain 'kinetic cross sections' appropriate for gas kinetic phenomena. Connection is also made with the 'constant acceleration approximation' used to estimate correlation functions in gas phase NMR.
It is shown how differential cross sections can be obtained from the time dependence of phase space packets. This procedure is valid both for classical and quantum mechanics. Two methods are described. In one the trajectory of the packet is emphasized, while in the second the packet is appropriately spread to infinite size. Both methods are applicable to either mechanics. It is shown how the quantal results agree with those of the stationary state approach as formulated in terms of the density operator. The description is also used to elucidate the difference between the scattered flux and the generalized flux that arises naturally in the superoperator formulation.
A unified description of classical and quantal scattering is presented. This description is unified both in the mathematical language and in the conceptual pictures that are used. Statistical states and observables, represented in phase space, are emphasized while both the time dependent trajectory and stationary state beam pictures are used. Semiclassical-type approximation schemes to the generalized differential cross section are presented for the single and double potential cases. Connection is made with the Born and distorted wave Born approximations, for both quantum and classical mechanics. A similar semiclassical-type approximation scheme for the double potential internal state kinetic cross section is presented. Connection is also made with the 'constant acceleration approximation' of Oppenheim and Bloom. Zwanzig's projection operator method is used to express the kinetic cross sections in terms of memory effects for the interacting observables.
Collisions between atoms and molecules govern how energy is exchanged and redistributed in the gas phase, underpinning phenomena from spectral line broadening and interstellar molecular excitation to the cooling and trapping of molecules. A quantitative account of these collisions requires connecting the theoretical description of the interaction between the collision partners to measurable quantities such as cross sections. However, scattering theory as presented in quantum mechanics textbooks does not readily translate into numerical methods. Here, we formulate the scattering problem in Dirac notation, as customary in present-day quantum mechanics courses, and show how to build a practical numerical framework from it. We derive the "coupled channel" representation of the scattering problem with correct asymptotic behaviour and introduce Numerov's method to obtain time-independent wavefunctions, from which we calculate cross sections, the observables measured in scattering experiments. Starting from single channel scattering, we build up to the realistic collision of a ground-state atom with a diatomic molecule.
In quantum mechanics, systems can be described in phase space in terms of the Wigner function and the star-product operation. Quantum characteristics, which appear in the Heisenberg picture as the Weyl's symbols of operators of canonical coordinates and momenta, can be used to solve the evolution equations for symbols of other operators acting in the Hilbert space. To any fixed order in the Planck's constant, many-body potential scattering problem simplifies to a statistical-mechanical problem of computing an ensemble of quantum characteristics and their derivatives with respect to the initial canonical coordinates and momenta. The reduction to a system of ordinary differential equations pertains rigorously at any fixed order in ħ. We present semiclassical expansion of quantum characteristics for many-body scattering problem and provide tools for calculation of average values of time-dependent physical observables and cross sections. The method of quantum characteristics admits the consistent incorporation of specific quantum effects, such as non-locality and coherence in propagation of particles, into the semiclassical transport models. We formulate the principle of stationary action for quantum Hamilton's equations and give quantum-mechanical extensions of the Liouville theorem on conservation of the phase-space volume and the Poincaré theorem on conservation of 2p-forms. The lowest order quantum corrections to the Kepler periodic orbits are constructed. These corrections show the resonance behavior.
A connection between quantum mechanics and classical methods used in ion-atom collisions is developed. The connection is based on the fluid dynamical interpretation of the one-electron quantum wavefunction. The classical trajectory Monte Carlo method and the Thomson approximation are obtained as quantum models and the wavefunctions associated with these approximations are defined. A discussion is given of the procedure to be used to calculate scattering cross sections. Scaling laws derivable from the classical Liouville equation are deduced in the impact parameter formalism.