{"title":"Approximate resolutions of the Schrodinger theory applying the WKB approximation for certain diatomic molecular interactions","authors":"Khalid Reggab","doi":"10.1007/s00894-024-06143-4","DOIUrl":null,"url":null,"abstract":"<div><h3>Context</h3><p>The Analyzing of energetic bond spectra of diatomic compounds is crucial to understanding their qualities because it allows one to evaluate their attributes. Diatoms compounds' spectral properties and bound energies are presented in this study. These energies are found by solving the Schrodinger equation while making consideration of the employing of the Kratzer Feus potential.</p><h3>Method</h3><p>This study focuses on the calculation of bound states for diatomic molecules using the WKB approximation. The final energy spectrum equation is utilized to compute the bound states of specific diatomic molecules for varying quantum numbers n and l through the utilization of the Mathematica software. The method produced the desired and anticipated results, as shown by a comparison of the eigenvalue results with earlier studies.</p></div>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":"30 10","pages":""},"PeriodicalIF":2.1000,"publicationDate":"2024-09-30","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/s00894-024-06143-4","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 Analyzing of energetic bond spectra of diatomic compounds is crucial to understanding their qualities because it allows one to evaluate their attributes. Diatoms compounds' spectral properties and bound energies are presented in this study. These energies are found by solving the Schrodinger equation while making consideration of the employing of the Kratzer Feus potential.
Method
This study focuses on the calculation of bound states for diatomic molecules using the WKB approximation. The final energy spectrum equation is utilized to compute the bound states of specific diatomic molecules for varying quantum numbers n and l through the utilization of the Mathematica software. The method produced the desired and anticipated results, as shown by a comparison of the eigenvalue results with earlier studies.
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.
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