应用 WKB 近似值对某些二原子分子相互作用的薛定谔理论进行近似解析。

IF 2.1 4区化学 Q4 BIOCHEMISTRY & MOLECULAR BIOLOGY Journal of Molecular Modeling Pub Date : 2024-09-30 DOI:10.1007/s00894-024-06143-4

Khalid Reggab

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引用次数: 0

摘要

背景：分析二原子化合物的能键光谱对了解其质量至关重要，因为这可以评估其属性。本研究介绍了硅藻化合物的光谱特性和结合能。这些能量是在考虑使用 Kratzer Feus 势的情况下，通过求解薛定谔方程得到的：方法：本研究侧重于使用 WKB 近似法计算二原子分子的束缚态。通过使用 Mathematica 软件，利用最终能谱方程计算特定二原子分子在不同量子数 n 和 l 条件下的束缚态。通过将特征值结果与先前的研究结果进行比较，可以看出该方法产生了预期的结果。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Approximate resolutions of the Schrodinger theory applying the WKB approximation for certain diatomic molecular interactions

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.

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来源期刊

Journal of Molecular Modeling 化学-化学综合

CiteScore

3.50

自引率

4.50%

发文量

362

审稿时长

2.9 months

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.