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Molecular Physics

Information-theoretic measures for Morse and Pöschl–Teller potentials

J. S. Dehesa, Andrei Martı́nez-Finkelshtein, Vladimir Nikolaevich Sorokin

Published Feb 7, 2006• 120 citations
Publisher

Abstract

The spreading of the quantum-mechanical probability cloud for the ground state of the Morse and modified Pöschl–Teller potentials, which controls the chemical and physical properties of some molecular systems, is studied in position and momentum space by means of global (Shannon's information entropy, variance) and local (Fisher's information) information-theoretic measures. We establish a general relation between variance and Fisher's information, proving that, in the case of a real-valued and symmetric wavefunction, the well-known Cramer–Rao and Heisenberg uncertainty inequalities are equivalent. Finally, we discuss the asymptotics of all three information measures, showing that the ground state of these potentials saturates all the uncertainty relations in an appropriate limit of the parameter.

DOI
10.1080/00268970500493243

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The spreading of the quantum-mechanical probability cloud for the ground state of the Morse and modified Pöschl–Teller potentials, which controls the chemical and physical properties of some molecular systems, is studied in position and momentum space by means of global (Shannon's information entropy, variance) and local (Fisher's information) information-theoretic measures. We establish a general relation between variance and Fisher's information, proving that, in the case of a real-valued and symmetric wavefunction, the well-known Cramer–Rao and Heisenberg uncertainty inequalities are equivalent. Finally, we discuss the asymptotics of all three information measures, showing that the ground state of these potentials saturates all the uncertainty relations in an appropriate limit of the parameter.
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The internal disorder of hydrogenic Rydberg atoms as contained in their position and momentum probability densities is examined by means of the following information-theoretic spreading quantities: the radial and logarithmic expectation values, the Shannon entropy, and the Fisher information. As well, the complexity measures of Crámer-Rao, Fisher-Shannon, and López Ruiz-Mancini-Calvet types are investigated in both reciprocal spaces. The leading term of these quantities is rigorously calculated by use of the asymptotic properties of the concomitant entropic functionals of the Laguerre and Gegenbauer orthogonal polynomials which control the wavefunctions of the Rydberg states in both position and momentum spaces. The associated generalized Heisenberg-like, logarithmic and entropic uncertainty relations are also given. Finally, application to linear (l = 0), circular (l = n − 1), and quasicircular (l = n − 2) states is explicitly done.
Quantum Information Entropies for the ℓ\ellℓ-state Pöschl-Teller-type potential
In this study, we obtained the position-momentum uncertainties and some uncertainty relations for the Pöschl-Teller-type potential for any ℓ\ellℓ. The radial expectation values of r−2r^{-2}r−2, r2r^{2}r2 and p2p^{2}p2 are obtained from which the Heisenberg Uncertainty principle holds for the potential model under consideration. The Fisher information is then obtained and it is observed that the Fisher-information-based uncertainty relation and the Cramer-Rao inequality hold for this even power potential. Some numerical and graphical results are displayed.
The Fisher information functional occupies a very special position among the uncertainty measures of quantum systems of any dimensionality. In contrast with (global) entropic measures of Shannon, Renyi or Tsallis types, it contitutes a local measure in the sense that it is sensitive to the oscillatory character of the probability density distribution. Moreover, the Fisher information is closely related to various macroscopic properties of the system described by different density functionals. Here, we review its main analytical properties such as, inequality-based relationships with some radial expectation values and its uncertainty relation. Tighter versions of these inequalities are shown for those systems subject to an arbitrary central potential. Moreover, the Fisher information is computed for D-dimensional hydrogenic systems explicitly in terms of the radial and angular hyperquantum numbers characterizing the quantum states of the system in both position and momentum spaces. Finally, the utility of this quantity is discussed for various physico-chemical processes of recent interest: Abstraction and nucleophilic substitution reactions.
Abstract This study presents the Shannon and Renyi information entropy for both position and momentum space and the Fisher information for the position-dependent mass Schrödinger equation with the Frost-Musulin potential. The analysis of the quantum mechanical probability has been obtained via the Fisher information. The variance information of this potential is equally computed. This controls both the chemical properties and physical properties of some of the molecular systems. We have observed the behaviour of the Shannon entropy. Renyi entropy, Fisher information and variance with the quantum number n respectively.
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