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American Journal of Physics

Dirac–Coulomb energy levels and expectation values

Gregory S. Adkins

Published May 12, 2008• 10 citations
Publisher

Abstract

The Hellmann–Feynman theorem and the method of generalized virial relations are applied to the Dirac–Coulomb problem to obtain expressions for the energy levels and all expectation values involving integer powers of the radius. These techniques allow many interesting consequences of the theory to be deduced without the need for explicit solutions of the radial wave equation.

DOI
10.1119/1.2830535

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The Hellmann–Feynman theorem and the method of generalized virial relations are applied to the Dirac–Coulomb problem to obtain expressions for the energy levels and all expectation values involving integer powers of the radius. These techniques allow many interesting consequences of the theory to be deduced without the need for explicit solutions of the radial wave equation.
With the use of a simple similarity transformation which brings the radial wave equations of the Dirac-Coulomb problem into a form nearly identical to those of the Schr\"odinger and Klein-Gordon equations, we derive simplified solutions to the Dirac-Coulomb equation for both the bound and continuum states following the familiar standard procedure adopted in the derivation of the conventional solutions. We show that to obtain the desired form of the second-order radial equations we can still work with a first-order partial differential equation rather than with the second-order Dirac equation widely employed in the derivation of the simplified solutions, and thus we can avoid the task of reducing the solutions of the second-order equations to those of the original Dirac equation. The transformed Dirac-Coulomb radial equations are so simple that one can apply the WKB method to them in the same way that one applies the WKB approximation to the Schr\"odinger radial equation, without making the further approximations commonly invoked, and the Sommerfeld-Dirac discrete spectrum follows immediately. For small Z\ensuremath{\alpha}, we also present approximate expressions for both the transformed and the original Dirac-Coulomb wave functions, which are valid for all energies and certainly valid in the quasirelativistic approximation which takes account of relativistic effects. The structure of these approximate expressions also suggests one of the methods to obtain relativistic approximate wave functions from the Pauli-spinor wave function for more general central potentials arising in atoms, molecules, and solids.
Theorems giving exact expressions for the derivative of the energy with respect to a parameter in the Hamiltonian for cyclic classical mechanical problems in both the relativistic and nonrelativistic cases are derived. Comparison is made with similar well-known theorems in the quantum mechanical case. Applications of both classical and quantum derivative relations are made to deduction of parametric dependence of the energy in simple cases, deduction of a meaning to the expectation value of the Dirac operator β, and construction of a test of consistency for a well posed problem in the theory of a Dirac particle in a bound state.
Solutions of the Dirac equation for an electron in the Coulomb potential are obtained using operator invariants of the equation, namely the Dirac, Johnson-Lippmann and recently found new invariant. It is demonstrated that these operators are the spin invariants. The generalized invariant is constructed and the exact general solution of the Dirac equation are found. In particular, the explicit expressions of the bispinors corresponding to the three complete sets of the invariants, their eigenvalues and quantum numbers are calculated. It is shown that the general solution of one center Coulomb Dirac equation contains free parameters. Changing one or more of these parameters, one can transform one solution of the Dirac equation into any other. It is shown for the first time that these invariants determine electron spatial probability amplitude and spin polarization in each quantum state. Electron probability densities and spin polarizations are explicitly calculated in the general form for several electron states in the hydrogen-like energy spectrum. Spatial distributions of these characteristics are shown to depend essentially on the invariant set, demonstrating, in spite of the accidental degeneracy of energy levels, physical difference of the states corresponding to different spin invariants.
In most cases solving a quantum mechanical problem exactly is not always possible. In such a case, an analytic solution to the Schrödinger equation is appropriate. This results to numerical solutions that may not necessarily be the best approach. Interest sometimes may not necessarily be in the detailed eigenfunctions, but rather in the energy levels and the qualitative features of the eigenfunctions. So, the numerical solutions are usually less intuitively reasonable. It is possible to find the values of the energy levels to be slightly sensitive to the deviation of the wave function from its true form. So, the expectation value of the energy for an approximate wave function can be a very good estimate of the corresponding energy eigenvalue. Using an approximate wave function dependent on some set of variational parameters and minimizing its energy by these variational parameters yield such energy estimates. This technique is the so-called variational method due to this minimization procedure.