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arXiv:1909.11660 · International Journal of Quantum Chemistry

Analytical Shannon information entropies for all discrete multidimensional hydrogenic states

I. V. Toranzo, David Puertas‐Centeno, Nahual Sobrino, J. S. Dehesa

Published Nov 15, 2019• 19 citations
arXivHTMLPDF

Abstract

Abstract The entropic uncertainty measures of the multidimensional hydrogenic states quantify the multiple facets of the spatial delocalization of the electronic probability density of the system. The Shannon entropy is the most adequate uncertainty measure to quantify the electronic spreading and to mathematically formalize the Heisenberg uncertainty principle, partially because it does not depend on any specific point of their multidimensional domain of definition. In this work, the radial and angular parts of the Shannon entropies for all the discrete stationary states of the multidimensional hydrogenic systems are obtained from first principles; that is, they are given in terms of the states' principal and magnetic hyperquantum numbers ( n , μ 1 , μ 2 , …, μ D− 1 ), the system's dimensionality D and the nuclear charge Z in an analytical, compact form. Explicit expressions for the total Shannon entropies are given for the quasi‐spherical states, which conform to a relevant class of specific states of the D ‐dimensional hydrogenic system characterized by the hyperquantum numbers μ 1 = μ 2 … = μ D− 1 = n − 1, including the ground state.

DOI
10.1002/qua.26077

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Abstract The entropic uncertainty measures of the multidimensional hydrogenic states quantify the multiple facets of the spatial delocalization of the electronic probability density of the system. The Shannon entropy is the most adequate uncertainty measure to quantify the electronic spreading and to mathematically formalize the Heisenberg uncertainty principle, partially because it does not depend on any specific point of their multidimensional domain of definition. In this work, the radial and angular parts of the Shannon entropies for all the discrete stationary states of the multidimensional hydrogenic systems are obtained from first principles; that is, they are given in terms of the states' principal and magnetic hyperquantum numbers ( n , μ 1 , μ 2 , …, μ D− 1 ), the system's dimensionality D and the nuclear charge Z in an analytical, compact form. Explicit expressions for the total Shannon entropies are given for the quasi‐spherical states, which conform to a relevant class of specific states of the D ‐dimensional hydrogenic system characterized by the hyperquantum numbers μ 1 = μ 2 … = μ D− 1 = n − 1, including the ground state.
The analytic information theory of quantum systems includes the exact determination of their spatial extension or multidimensional spreading in both position and momentum spaces by means of the familiar variance and its generalization, the power and logarithmic moments, and, more appropriately, the Shannon entropy and the Fisher information. These complementary uncertainty measures have a global or local character, respectively, because they are power-like (variance, moments), logarithmic (Shannon) and gradient (Fisher) functionals of the corresponding probability distribution. Here we explicitly discuss all these spreading measures (and their associated uncertainty relations) in both position and momentum for the main prototype in D-dimensional physics, the hydrogenic system, directly in terms of the dimensionality and the hyperquantum numbers which characterize the involved states. Then, we analyze in detail such measures for s-states, circular states (i.e., single-electron states of highest angular momenta allowed within an electronic manifold characterized by a given principal hyperquantum number), and Rydberg states (i.e., states with large radial hyperquantum numbers n). © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010
High dimensional atomic states play a relevant role in a broad range of quantum fields, ranging from atomic and molecular physics to quantum technologies. The D-dimensional hydrogenic system (i.e., a negatively-charged particle moving around a positively charged core under a Coulomb-like potential) is the main prototype of the physics of multidimensional quantum systems. In this work, we review the leading terms of the Heisenberg-like (radial expectation values) and entropy-like (Rényi, Shannon) uncertainty measures of this system at the limit of high D. They are given in a simple compact way in terms of the space dimensionality, the Coulomb strength and the state’s hyperquantum numbers. The associated multidimensional position–momentum uncertainty relations are also revised and compared with those of other relevant systems.
Abstract There exists an increasing interest on the dimensionality dependence of the entropic properties for the stationary states of the multidimensional quantum systems in order to contribute to its emergent informational representation, which extends and complements the standard energetic representation. Nowadays, this is specially so for high‐dimensional systems as they have been recently shown to be very useful in both scientific and technological fields. In this work, the Shannon entropy of the discrete stationary states of the high‐dimensional harmonic (ie, oscillator‐like) and hydrogenic systems is analytically determined in terms of the dimensionality, the potential strength, and the state's hyperquantum numbers. We have used an information‐theoretic methodology based on the asymptotics of some entropy‐like integral functionals of the orthogonal polynomials and hyperspherical harmonics which control the wave functions of the quantum states, when the polynomial parameter is very large; this is basically because such a parameter is a linear function of the system's dimensionality. Finally, it is shown that the Shannon entropy of the D‐dimensional harmonic and hydrogenic systems has a logarithmic growth rate of the type D log D when D → ∞.
Abstract The position and momentum probability densities of a multidimensional quantum system are fully characterized by means of the radial expectation values ⟨ r α ⟩ and p α , respectively. These quantities, which describe and/or are closely related to various fundamental properties of realistic systems, have not been calculated in an analytical and effective manner up until now except for a number of three-dimensional hydrogenic states. In this work we explicitly show these expectation values for all discrete stationary D -dimensional hydrogenic states in terms of the dimensionality D , the strength of the Coulomb potential (i.e. the nuclear charge) and the D state’s hyperquantum numbers. Emphasis is placed on the momentum expectation values (mostly unknown, specially the ones with odd order) which are obtained in a closed compact form. Applications are made to circular, S -wave, high-energy (Rydberg) and high-dimensional (pseudo-classical) states of three- and multidimensional hydrogenic atoms. This has been possible because of the analytical algebraic and asymptotical properties of the special functions (orthogonal polynomials, hyperspherical harmonics) which control the states’ wavefunctions. Finally, some Heisenberg-like uncertainty inequalities satisfied by these dispersion quantities are also given and discussed.
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.
The radial expectation values of the probability density of a quantum system in position and momentum spaces allow one to describe numerous physical quantities of the system as well as to find generalized Heisenberg-like uncertainty relations and to bound entropic uncertainty measures. It is known that the position and momentum expectation values of the main prototype of the D-dimensional Coulomb systems, the D-dimensional hydrogenic system, can be expressed in terms of some generalized hypergeometric functions of the type p+1Fp(z) evaluated at unity with p = 2 and p = 3, respectively. In this work we determine the position and momentum expectation values in the limit of large D for all hydrogenic states from ground to very excited (Rydberg) ones in terms of the spatial dimensionality and the hyperquantum numbers of the state under consideration. This is done by means of two different approaches to calculate the leading term of the special functions 3F21 and 5F41 involved in the large D limit of the position and momentum quantities. Then, these quantities are used to obtain the generalized Heisenberg-like and logarithmic uncertainty relations, and some upper and lower bounds to the entropic uncertainty measures (Shannon, Rényi, Tsallis) of the D-dimensional hydrogenic system.