Challenges
Datasets
Workspaces
Papers
Discussions
Leaderboard
Log inSign up
Challenges
Datasets
Workspaces
Papers
Discussions
Leaderboard
Blog
Job Board
Q3AS

© 2026 Aqora Quantum S.A.S.

TermsPrivacyLegal Notice

Chemical Physics Letters

On the calculations of Shannon’s entropy in atoms and molecules I: The continuous case in position and momentum spaces

Nelson Flores-Gallegos

Published Feb 10, 2019• 23 citations
Publisher
DOI
10.1016/j.cplett.2019.01.049

Related papers

Shannon information entropy in position space for two-electron atomic systems

Chien-Hao Lin, Y. K. Ho

arXiv:1504.05731•Chemical Physics Letters•May 30, 2015•74 citations

Shannon entropy for Feinberg–Horodecki equation and thermal properties of improved Wei potential model

C. A. Onate, M. C. Onyeaju, I. B. Okon

Abstract We solved a one-dimensional time-dependent Feinberg–Horodecki equation for an improved Wei molecular energy potential function using the parametric Nikiforov–Uvarov method. The quantized momentum and the corresponding wave functions were obtained. With the help of the wave functions obtained, we calculated Shannon entropy for both the position space and momentum space. The results were used to study four molecules. The results of Shannon entropy were found to be in excellent agreement with those found in the literature. For more usefulness of these studies, the quantized momentum obtained was transformed into an energy equation with certain transformations. The energy equation was then used to calculate some thermodynamic properties such as vibrational mean energy, vibrational specific heat, vibrational mean free energy, and vibrational entropy via computation of the partition function. The thermodynamic properties studied for CO, NO, CH, and ScH showed that for a certain range of the temperature studied, the molecules exhibited similar features except for the vibrational entropy.

Open Physics•Jan 1, 2021•2 citations

Shannon Information Entropy for Two-Electron Systems in Position Space

Y. K. Ho, Chien-Hao Lin

Bulletin of the American Physical Society•Jun 10, 2015•0 citations

Information Entropies for H2 and ScF Diatomic Molecules with Deng- Fan-Eckart Potential

P. O. Amadi, A. N. Ikot, U. S. Okorie +3 more

In this study, the Shannon entropy and the Fisher information is investigated with molecular Deng-Fan-Eckart potential for the diatomic molecules and ScF in position and momentum spaces in three dimensions for the ground and the excited states. The results were numerically obtained for diatomic molecules. Localization is observed for Shannon entropy and delocalization for Fisher information for both molecules in the position and momentum spaces. The uncertainty relations for the selected diatomic molecules were satisfied accordingly.

Revista Mexicana de Física•Nov 5, 2020•14 citations

Position and momentum information‐theoretic measures of the pseudoharmonic potential

W. A. Yahya, K. J. Oyewumi, K. D. Sen

In this study, the information‐theoretic measures in both the position and momentum spaces for the pseudoharmonic potential using Fisher information, Shannon entropy, Renyi entropy, Tsallis entropy, and Onicescu information energy are investigated analytically and numerically. The results obtained are applied to some diatomic molecules. The Renyi and Tsallis entropies are analytically obtained in position space using Srivastava–Niukkanen linearization formula in terms of the Lauricella hypergeometric function. Also, they are obtained in the momentum space in terms of the multivariate Bell polynomials of Combinatorics. We observed that the Fisher information increases with n in both the position and momentum spaces, but decreases with for all the diatomic molecules considered. The Shannon entropy also increases with increasing n in the position space and decreases with increasing . The variations of the Renyi and Tsallis entropies with are also discussed. The exact and numerical values of the Onicescu information energy are also obtained, after which the ratio of information‐theoretic impetuses to lengths for Fisher, Shannon, and Renyi are obtained. © 2015 Wiley Periodicals, Inc.

arXiv:1409.7567•International Journal of Quantum Chemistry•Jul 22, 2015•68 citations

On a supposed conceptual inadequacy of the Shannon information in quantum mechanics

Christopher G. Timpson

arXiv:quant-ph/0112178•Studies in History and Philosophy of Science Part B Studies in History and Philosophy of Modern Physics•Jun 30, 2003•74 citations
Abstract We solved a one-dimensional time-dependent Feinberg–Horodecki equation for an improved Wei molecular energy potential function using the parametric Nikiforov–Uvarov method. The quantized momentum and the corresponding wave functions were obtained. With the help of the wave functions obtained, we calculated Shannon entropy for both the position space and momentum space. The results were used to study four molecules. The results of Shannon entropy were found to be in excellent agreement with those found in the literature. For more usefulness of these studies, the quantized momentum obtained was transformed into an energy equation with certain transformations. The energy equation was then used to calculate some thermodynamic properties such as vibrational mean energy, vibrational specific heat, vibrational mean free energy, and vibrational entropy via computation of the partition function. The thermodynamic properties studied for CO, NO, CH, and ScH showed that for a certain range of the temperature studied, the molecules exhibited similar features except for the vibrational entropy.
In this study, the Shannon entropy and the Fisher information is investigated with molecular Deng-Fan-Eckart potential for the diatomic molecules and ScF in position and momentum spaces in three dimensions for the ground and the excited states. The results were numerically obtained for diatomic molecules. Localization is observed for Shannon entropy and delocalization for Fisher information for both molecules in the position and momentum spaces. The uncertainty relations for the selected diatomic molecules were satisfied accordingly.
In this study, the information‐theoretic measures in both the position and momentum spaces for the pseudoharmonic potential using Fisher information, Shannon entropy, Renyi entropy, Tsallis entropy, and Onicescu information energy are investigated analytically and numerically. The results obtained are applied to some diatomic molecules. The Renyi and Tsallis entropies are analytically obtained in position space using Srivastava–Niukkanen linearization formula in terms of the Lauricella hypergeometric function. Also, they are obtained in the momentum space in terms of the multivariate Bell polynomials of Combinatorics. We observed that the Fisher information increases with n in both the position and momentum spaces, but decreases with for all the diatomic molecules considered. The Shannon entropy also increases with increasing n in the position space and decreases with increasing . The variations of the Renyi and Tsallis entropies with are also discussed. The exact and numerical values of the Onicescu information energy are also obtained, after which the ratio of information‐theoretic impetuses to lengths for Fisher, Shannon, and Renyi are obtained. © 2015 Wiley Periodicals, Inc.