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Journal of Physics A Mathematical and General

Semiclassical position entropy for hydrogen-like atoms

Mark W. Coffey

Published Jun 17, 2003• 13 citations
Publisher

Abstract

The classical and semiclassical position entropies for the three-dimensional Coulomb problem are obtained explicitly for all values of angular momentum, without recourse to asymptotic expansions. The analytic results relate the classical period of the motion, total energy, position entropy and dependence upon the principal quantum number n . It is demonstrated that the position entropy varies with energy E as ln| E | −1 .

DOI
10.1088/0305-4470/36/26/314

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The entropic moments of the probability density of a quantum system in position and momentum spaces describe not only some fundamental and/or experimentally accessible quantities of the system but also the entropic uncertainty measures of Rényi type, which allow one to find the most relevant mathematical formalizations of the position-momentum Heisenberg’s uncertainty principle, the entropic uncertainty relations. It is known that the solution of difficult three-dimensional problems can be very well approximated by a series development in 1/D in similar systems with a non-standard dimensionality D; moreover, several physical quantities of numerous atomic and molecular systems have been numerically shown to have values in the large-D limit comparable to the corresponding ones provided by the three-dimensional numerical self-consistent field methods. The D-dimensional hydrogenic atom is the main prototype of the physics of multidimensional many-electron systems. In this work, we rigorously determine the leading term of the Rényi entropies of the D-dimensional hydrogenic atom at the limit of large D. As a byproduct, we show that our results saturate the known position-momentum Rényi-entropy-based uncertainty relations.
We calculate the analytical and numerical values of the position space Shannon entropy, momentum space Shannon entropy, and total Shannon entropy, [Formula: see text], [Formula: see text], and [Formula: see text], respectively, of free and trapped Rydberg hydrogen-like atoms. The influence of atomic number Z, the principal quantum number n, and energy E on the Shannon entropy of the Rydberg atoms are illustrated. The scaling properties of Shannon entropy with energy of states E and the principal quantum number n have been reported for the first time to the best of our knowledge. Our work explains how Shannon entropy indicates localization-delocalization of the wavefunction. The total Shannon entropy as a measure of the number of nodes in the trapped Rydberg atom's wavefunction is also discussed. We show why an uncertainty relation based on Shannon entropy is superior to Heisenberg uncertainty for Rydberg atoms.
We investigate the semiclassical Kepler/Coulomb problem using the classical constants of the motion in the framework of Nelson's stochastic mechanics. This is done by considering the eigenvalue relations for a family of coherent states (known as the atomic elliptic states) whose wave functions are concentrated on the elliptical orbit corresponding to the associated classical problem. We show that these eigenvalue relations lead to identities for the semiclassical energy, angular momentum and Hamilton–Lenz–Runge vectors in the elliptical case. These identities are then extended to include the cases of circular, parabolic and hyperbolic motions. We show that in all cases the semiclassical wave function is determined by our identities and so our identities can be seen as defining a semiclassical Kepler/Coulomb problem. The results are interpreted in terms of two dynamical systems: one a complex valued solution to the classical mechanics for a Coulomb potential and the other the drift field for a semiclassical Nelson diffusion.