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1.
J Mol Model ; 29(10): 311, 2023 Sep 12.
Artigo em Inglês | MEDLINE | ID: mdl-37698769

RESUMO

Owing to the devise applications of molecules in industries, the bound state solution of the non-relativistic wave equation with a molecular potential function has been obtained in a closed-form using the Nikiforov-Uvarov method. The solutions of the bound state are then applied to study the information-theoretic measures such as the one-dimensional Shannon and Renyi entropic densities. The expectation values for the position and momentum spaces were obtained to verify the Heisenberg's uncertainty principle. Utilizing the energy spectrum equation, the thermodynamic vibrational partition function is obtained via the Poisson summation. Other thermodynamic function variations with absolute temperature have been obtained numerically for four diatomic molecules (H2, N2, O2, and HF) using Maple 18 software. The Shannon global entropic sum inequality has also been verified. The Renyi sum for constrained index parameters satisfies the global entropic inequality. The thermodynamic properties of the four molecules are similar and conform to works reported in the existing literature. The obtained vibrational energies are in fair agreement with the ones obtained using other forms of potential energy. The result further indicates that the lowest bounds for the Shannon, Renyi, and Heisenberg inequalities are ground states phenomena.

2.
Sci Rep ; 13(1): 8193, 2023 May 20.
Artigo em Inglês | MEDLINE | ID: mdl-37210425

RESUMO

Thermomagnetic properties, and its effects on Fisher information entropy with Schioberg plus Manning-Rosen potential are studied using NUFA and SUSYQM methods in the presence of the Greene-Aldrich approximation scheme to the centrifugal term. The wave function obtained was used to study Fisher information both in position and momentum spaces for different quantum states by the gamma function and digamma polynomials. The energy equation obtained in a closed form was used to deduce numerical energy spectra, partition function, and other thermomagnetic properties. The results show that with an application of AB and magnetic fields, the numerical energy eigenvalues for different magnetic quantum spins decrease as the quantum state increases and completely removes the degeneracy of the energy spectra. Also, the numerical computation of Fisher information satisfies Fisher information inequality products, indicating that the particles are more localized in the presence of external fields than in their absence, and the trend shows complete localization of quantum mechanical particles in all quantum states. Our potential reduces to Schioberg and Manning-Rosen potentials as special cases. Our potential reduces to Schioberg and Manning-Rosen potentials as special cases. The energy equations obtained from the NUFA and SUSYQM were the same, demonstrating a high level of mathematical precision.

3.
Heliyon ; 6(4): e03738, 2020 Apr.
Artigo em Inglês | MEDLINE | ID: mdl-32300669

RESUMO

In this work, the thermodynamic properties of pseudo-harmonic potential in the presence of external magnetic and Aharanov-Bohm fields are investigated. The effective Boltzmann factor in the superstatistics formalism was used to obtain the thermodynamic properties such as Helmholtz free energy, Internal energy, entropy and specific heat capacity of the system. In addition, the thermal properties of some selected diatomic molecules of N 2 , C l 2 , I 2 and C H using their experimental spectroscopic parameters and the effect of varying the deformation parameter of q = 0,0.3 , 0.7 were duly examined.

4.
J Mol Model ; 25(6): 170, 2019 May 23.
Artigo em Inglês | MEDLINE | ID: mdl-31123825

RESUMO

By using the Nikiforov-Uvarov method, we solve the Schrödinger equation for the improved Rosen-Morse potential model in D spatial dimensions. We obtained the rotation-vibrational energies and the wave function, respectively. The ro-vibrational energies spectral of NO(a4πi) and [Formula: see text] in D-dimensions have been computed by using the rotation-vibrational energy eigenvalues equation.

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