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Canadian Journal of Physics

Superoperator methods of calculating cross sections: II. Distorted wave Born approximation

Robert F. Snider, Ralph Eric Turner

Published Jul 1, 1976• 2 citations
Publisher

Abstract

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.

DOI
10.1139/p76-158

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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.
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.
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.
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 general approximate method for computing the cross sections for certain inelastic collision processes is developed. It is based on the possibility of obtaining, with the use of the impact-parameter method, an exact expression for the transition amplitude in a special case. The dependence of the cross section on the parameters of coupling constant, velocity, and energy difference between states is discussed for a two-level model. Detailed calculations are made of cross section for collisions of the type $A(^{2}P_{\frac{3}{2}})+B\ensuremath{\rightleftharpoons}A(^{2}P_{\frac{1}{2}})+B$, where AAA is an excited atom of an alkali metal and BBB is an atom of a noble gas. An Appendix contains a review of the effective long-range interaction of atoms.
Excitation transfer process between atoms is investigated theoretically in the framework of the two-state approximation. Two methods are proposed with regard to the treatment of the non-local potential which results from the projection-operator formalism. One is a local potential approximation and the other is an extension of the method of Chadan. A new expression for the cross section is found. This formula is more accurate than the usual distorted wave one. The matrix elements of a coupling potential with respect to the wave functions of the relative motion are estimated by making use of the JWKB approximation. The new cross section formula obtained will be useful for a wide class of collision processes in which initial and final states are mutually orthogonal.
The orders of the perturbation approximation to the Schroedinger-picture time evolution operator in powers of the presumed-small perturbation part of the Hamiltonian operator are developed by the iteration of an identity; the possibly confusing switch to the interaction picture isn't needed. Those time-evolution operator approximations are sandwiched between two orthogonal, normalized eigenstates of the unperturbed part of the Hamiltonian operator to produce the transition amplitude approximations, whose calculation is reduced to quadrature when every occurrence of the perturbation part of the Hamiltonian operator in them is expanded in the unperturbed basis. That expansion also reveals the time-dependent parts of those approximations to be multiply nested integrals which in the long-time limit approach simple products of non-singular inverses (principle value plus delta function) of differences of unperturbed energy eigenvalues. Closely related to the long-time limits of transition amplitudes are the long-time averages of transition rates. When the unperturbed basis is that of free-particle states, sums over relevant final states of transition rates from an initial state, divided by the initial state's particle flux, produce cross sections. Here the perturbation approximations to generic quantum transition rates are parlayed to the corresponding approximations to differential cross sections for nonrelativistic-particle potential scattering.