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 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.
Information entropies, such as Shannon, Fisher and Rényi entropies, with their associated quantities, are calculated and discussed for the Morse potential in the position ( r ) and momentum ( p ) spaces using the J-matrix method. The entropies, for the s-wave, are numerically obtained for the diatomic molecules H 2 and LiH. It is the first information entropy calculation for real diatomic molecules using the Morse potential. Interesting characteristic features of the entropy densities are shown, where the position and momentum space information entropies satisfy the uncertainty relations.
In this research article, the influence of magnetic and Aharonov-Bohm flux fields on Shannon entropy with improved Kratzer potential for Scandium fluoride (ScF) and hydrogen (H2) molecules are studied analytically and numerically for three low-lying states. The wave function and probability density which controls the chemical and physical properties of atomic and molecular systems have been obtained by solving the Schrodinger wave equation coupled with charged particle Hamiltonian via the Nikiforov-Uvarov functional analysis method. The total normalized wave function was expressed in terms of the hypergeometric function of Jacobi polynomials and then utilized to evaluate the Shannon entropy for two diatomic molecules in position and momentum spaces. The wave function and electronic densities were graphically analyzed. Our numerical results of Shannon entropies sum as applied to ScF and H2 were verified to obey the Shannon-entropy-based uncertainty relation. Observations from our results also reveal negative values of Shannon entropies in the position coordinates depicting high localization of particles and stability. In Addition, the effects of the external fields on the quantum systems were observed to influence the quantum information-theoretic measure by small decrements in the Shannon entropy values when compared to the case of the absence of the external fields, indicating a further improvement in the localization of particles and system's stability. This work has applications in atomic and molecular dynamic, molecular drug design, nanostructure processes, information technology, amongst others.
The Shannon information entropy for scandium fluoride (ScF) and hydrogen (H2) molecules in the presence of magnetic and Aharanov–Bohm (AB) fields with modified Kratzer plus screened Coulomb potential in the position and momentum coordinate is investigated. The wavefunction and probability density are obtained by solving the two-dimensional (2D) Schrödinger wave equation using the Nikiforov–Uvarov functional analysis method and then applied to calculate the Shannon entropy. The graphical behaviour of the 2D wavefunction and probability density is showcased. Our results depict the effects of the external fields on Shannon entropy for ScF and (H2), the negative values of the position Shannon entropies obtained imply higher localisation of the particles and molecules indicating more stability of the system. Another interesting part of this work is that Bialynicki–Birula–Mycielski inequality is tested and proven bounded for both diatomic molecules. A few to mention, this research will enhance the apprehension of the dynamics of quantum molecules and systems subjected to external fields, quantum information signal processing and communication.
This study utilizes the Nikiforov-Uvarov method to solve the Schrödinger equation for the class of inversely quadratic Yukawa potential (CIQYP), deriving both the energy equation and the normalized wave function. Shannon entropy and Fisher information in both position and momentum spaces are analyzed for low-energy states using the wave function. The Bialynicki-Birula-Mycielski and Stam-Cramer-Rao inequalities are satisfied for the Shannon and Fisher information entropies, illustrating the complementary uncertainties inherent in position and momentum in quantum mechanics. The study underscores the interplay between position and momentum Fisher entropies, reinforcing the Heisenberg uncertainty principle, which imposes limits on the precise simultaneous measurement of conjugate variables. Eigenvalues of the CIQYP for three diatomic molecules (N₂, O₂, and NO) are obtained using their respective data, revealing that the bound state energy spectra of these diatomic molecules increase as both the principal quantum number and angular momentum quantum number rise. Expectation values were numerically determined, and the potential model simplifies to the Kratzer potential under specific boundary conditions, thereby ensuring analytical accuracy. The energy spectra of diatomic molecules such as I₂ and CO are examined, showing that for a fixed principal quantum number, the energy spectrum increases with increasing angular momentum quantum number, in very good agreement with previously obtained results using different analytical methods.
In this paper, Fisher and Shannon information entropies in two-dimensional spaces were analysed for hydrogen diatomic molecules using a non-central exponential-type potential, both in the presence and absence of magnetic and Aharanov-Bohm (AB) flux fields. By solving the two-dimensional Schrödinger equation in the presence of charged Hamiltonian using the parametric Nikiforov-Uvarov (NU) method, we obtained numerical solutions for different potential depths for Fisher and Shannon information entropies. These results adhere to Bialynicki-Birula and Mycielski (BBM) and Fisher-based inequalities. The findings have significant applications in chemical physics, aiding in the analysis of molecular electronic properties, stability and reactivity under varying external influences. Additionally, the study contributes to quantum information by offering insights into the localisation and delocalisation phenomena, with direct applications to quantum computation, entanglement, and communication technologies.