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Journal of Physics B Atomic Molecular and Optical Physics

Spin-coupled theory of resonances: preliminary calculations on s-wave helium

Frederick R. Manby, Graham Doggett

Published Aug 14, 1997• 6 citations
Publisher

Abstract

A theory of electronic resonances based on spin-coupled wavefunctions is presented. The formulation is state selective and yields the best single-configurational minimax wavefunctions for resonance closed channels. The theory is demonstrated by calculations of positions, shifts and widths of resonances of a test system, s-wave helium.
DOI
10.1088/0953-4075/30/15/007

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Abstract A theory of the helium atom was developed by Heisenberg, following his famous principle of “resonance.” His work is based upon Schrodinger’s equation, and in order to allow for the spin of the electrons he introduces extra energy terms, expressing the classical energy of two appropriate magnets. It is the perturbation by this spin energy which produces the triplet separations. Heisenberg’s calculation of these separations is open to three criticisms: (1) He assumes that certain simple forms are correct first approximations to the wave-functions; whereas, owing to degeneracy, it is necessary to take linear combinations of these forms. (2) He estimates the mean values of the spin energy by means of a model built up of precessing vectors. (3) He neglects the radius of the inner orbit in comparison with that of the outer orbit, even when the principal quantum number of the latter is only 2; this is the least satisfactory of several necessary simplifications. Schrödinger’s equation is likely to be supplanted as the foundation of wave-mechanics by the equation recently put forward by Dirae. This fits the spin of the electron neatly into the theory of relativity, and produces the doublets of the hydrogen-like atom in a beautiful manner. Dirac’s q-number theory has been translated into wave-mechanics by Darwin. Apart altogether from the above criticisms of Heisenberg, it seemed expedient to proceed to the theory of an atom with two electrons on the basis of the new equation. Calculations which are independent of the spin, such as the approximate energylevels, and the separation between ortho- and para-terms, are the same on either theory, and are not the concern of this paper. We deal here with spin effects, such as the fine structure of the triplets and intercombinations between ortho- and para-states.
Abstract We discuss s-wave scattering in an atomic binary collision with two coupled channels, tunable by an external magnetic field, one channel open and the other closed for the incident energies considered. The analysis is performed with a stylized model of square-well potentials. This simplification allows for a pedagogically thorough discussion of the different scattering resonances that appear in coupled channels. One of them, the potential resonances at vanishing energy, occurs as a bound state of the coupled system emerges, in turn, tuned at a very precise value of the external field. The other resonances, described by Feshbach theory, occur when the incident energy is near a bound state of the closed channel, as if it were decoupled from the open channel. These resonances exist for values of the external field above a particular threshold value. Besides the potential intrinsic value of this study in a quantum mechanics course, as the analysis can be performed with minor numerical calculations, it is also an aid for the understanding of current research advances in the exciting field of ultracold gases.