Energy spectra with the Dirac equation of the q-deformed generalized Pöschl-Teller potential via the Feynman approach for \(^{39}K_{2}\left( a^{3}\sum _{u}^{+}\right) \)
{"title":"Energy spectra with the Dirac equation of the q-deformed generalized Pöschl-Teller potential via the Feynman approach for \\(^{39}K_{2}\\left( a^{3}\\sum _{u}^{+}\\right) \\)","authors":"Amina Ghobrini, Hocine Boukabcha, Ismahane Ami","doi":"10.1007/s00894-024-06139-0","DOIUrl":null,"url":null,"abstract":"<div><h3>Context</h3><p>The diatomic molecules of potassium <span>\\(^{\\varvec{39}}\\varvec{K}_{\\varvec{2}}\\left( \\varvec{a}^{\\varvec{3}}\\varvec{\\sum }_{\\varvec{u}}^{\\varvec{+}}\\right) \\)</span> is widely used in industrial chemicals and alternative energy. Besides that, <span>\\(^{\\varvec{39}}\\varvec{K}_{\\varvec{2}}\\left( \\varvec{a}^{\\varvec{3}}\\varvec{\\sum }_{\\varvec{u}}^{\\varvec{+}}\\right) \\)</span> is very useful for researching molecular interactions and energy states, especially in the context of quantum chemistry and spectroscopy. In the present work, a newly proposed diatomic potential model within relativistic and non-relativistic quantum mechanics has been considered, to obtain corresponding energy eigenvalues and related normalized eigenfunctions.</p><h3>Methods</h3><p>The Dirac equation has been solved for an arbitrary spin-orbit quantum number <span>\\(\\varvec{\\kappa }\\)</span> using the path integral technique with the <span>\\(\\varvec{q}\\)</span>-deformed generalized Pöschl-Teller potential <span>\\(\\varvec{(DGPT)}\\)</span>. By including a Pekeris-type approximation to handle the centrifugal factor, it was possible to obtain the spin and pseudospin-symmetric solution of the relativistic energy eigenvalues and wave equation. To assess the correctness of this work, Maple software was used to present some numerical findings for various values of <span>\\(\\varvec{n}\\)</span> and <span>\\(\\varvec{\\kappa }\\)</span>. With the constraint <span>\\(\\varvec{\\tilde{\\lambda }}\\varvec{>}\\varvec{\\tilde{\\eta }+1}\\)</span>, it was shown that in the situation of pseudospin symmetry, only bound states exist with negative energy. In the non-relativistic limits, the non-relativistic ro-vibrational energy expression of the diatomic molecule is derived from the relativistic energy equation under spin symmetry. Under Varshni conditions, both vibrational and ro-vibrational energies of the <span>\\(^{\\varvec{39}}\\varvec{K}_{\\varvec{2}}\\left( \\varvec{a}^{\\varvec{3}}\\varvec{\\sum }_{\\varvec{u}}^{\\varvec{+}}\\right) \\)</span> molecule were computed and compared with the <span>\\(\\varvec{RKR}\\)</span> data. The average absolute percentage deviations from the <span>\\(\\varvec{RKR}\\)</span> data obtained for the potassium molecule are <span>\\(\\varvec{0.5018\\%}\\)</span>. This demonstrates that the <span>\\(\\varvec{(DGPT)}\\)</span> model is a very consistent model to study and characterize diatomic molecules.</p></div>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":"30 10","pages":""},"PeriodicalIF":2.1000,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Molecular Modeling","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1007/s00894-024-06139-0","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"BIOCHEMISTRY & MOLECULAR BIOLOGY","Score":null,"Total":0}
引用次数: 0
Abstract
Context
The diatomic molecules of potassium \(^{\varvec{39}}\varvec{K}_{\varvec{2}}\left( \varvec{a}^{\varvec{3}}\varvec{\sum }_{\varvec{u}}^{\varvec{+}}\right) \) is widely used in industrial chemicals and alternative energy. Besides that, \(^{\varvec{39}}\varvec{K}_{\varvec{2}}\left( \varvec{a}^{\varvec{3}}\varvec{\sum }_{\varvec{u}}^{\varvec{+}}\right) \) is very useful for researching molecular interactions and energy states, especially in the context of quantum chemistry and spectroscopy. In the present work, a newly proposed diatomic potential model within relativistic and non-relativistic quantum mechanics has been considered, to obtain corresponding energy eigenvalues and related normalized eigenfunctions.
Methods
The Dirac equation has been solved for an arbitrary spin-orbit quantum number \(\varvec{\kappa }\) using the path integral technique with the \(\varvec{q}\)-deformed generalized Pöschl-Teller potential \(\varvec{(DGPT)}\). By including a Pekeris-type approximation to handle the centrifugal factor, it was possible to obtain the spin and pseudospin-symmetric solution of the relativistic energy eigenvalues and wave equation. To assess the correctness of this work, Maple software was used to present some numerical findings for various values of \(\varvec{n}\) and \(\varvec{\kappa }\). With the constraint \(\varvec{\tilde{\lambda }}\varvec{>}\varvec{\tilde{\eta }+1}\), it was shown that in the situation of pseudospin symmetry, only bound states exist with negative energy. In the non-relativistic limits, the non-relativistic ro-vibrational energy expression of the diatomic molecule is derived from the relativistic energy equation under spin symmetry. Under Varshni conditions, both vibrational and ro-vibrational energies of the \(^{\varvec{39}}\varvec{K}_{\varvec{2}}\left( \varvec{a}^{\varvec{3}}\varvec{\sum }_{\varvec{u}}^{\varvec{+}}\right) \) molecule were computed and compared with the \(\varvec{RKR}\) data. The average absolute percentage deviations from the \(\varvec{RKR}\) data obtained for the potassium molecule are \(\varvec{0.5018\%}\). This demonstrates that the \(\varvec{(DGPT)}\) model is a very consistent model to study and characterize diatomic molecules.
期刊介绍:
The Journal of Molecular Modeling focuses on "hardcore" modeling, publishing high-quality research and reports. Founded in 1995 as a purely electronic journal, it has adapted its format to include a full-color print edition, and adjusted its aims and scope fit the fast-changing field of molecular modeling, with a particular focus on three-dimensional modeling.
Today, the journal covers all aspects of molecular modeling including life science modeling; materials modeling; new methods; and computational chemistry.
Topics include computer-aided molecular design; rational drug design, de novo ligand design, receptor modeling and docking; cheminformatics, data analysis, visualization and mining; computational medicinal chemistry; homology modeling; simulation of peptides, DNA and other biopolymers; quantitative structure-activity relationships (QSAR) and ADME-modeling; modeling of biological reaction mechanisms; and combined experimental and computational studies in which calculations play a major role.