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通过NUFA方法求解组合势的薛定谔方程得到的选定双原子分子(H、CO、I、NO)的能谱。

Energy spectrum of selected diatomic molecules (H, CO, I, NO) by the resolution of Schrodinger equation for combined potentials via NUFA method.

作者信息

Reggab Khalid

机构信息

Department of Physics, University Ziane Achour, Djelfa, Algeria.

Laboratory of Materials Science and Informatics (MSIL), Djelfa, Algeria.

出版信息

J Mol Model. 2024 Jan 29;30(2):53. doi: 10.1007/s00894-024-05845-z.

Abstract

CONTEXT

To determine the properties of diatomic molecules, studying their chemical bond energy spectrum is essential since it enables the assessment of their characteristics. This research presents diatomic molecules spectroscopic characteristics and rovibrational energy (H, CO, I, NO). The Schrodinger equation is solved to determine these energies, considering the presence of a combination of two distinct potentials. the inverse quadratic Yukawa potential in combination with the screened modified Kratzer.

METHOD

This work used the Greene-Aldrich assumption and the Nikiforov-Uvarov functional analysis approach as analytical tools to solve the Schrodinger equation and determine the energy spectrum of diatomic molecules (H, CO, I, NO). The use of Mathematica software allows for the calculation of the eigenvalues of energy of the previously mentioned diatomic molecules (H, CO, I, NO) based on their rovibrational energies in the final equation. By comparing the eigenvalue findings with previous research, it was seen that the technique yielded the expected and desirable outcomes.

摘要

背景

为了确定双原子分子的性质,研究其化学键能谱至关重要,因为这有助于评估它们的特性。本研究展示了双原子分子(H、CO、I、NO)的光谱特性和转动振动能量。通过求解薛定谔方程来确定这些能量,其中考虑了两种不同势的组合,即逆二次汤川势与屏蔽修正克拉策势的组合。

方法

本研究使用格林 - 奥尔德里奇假设和尼基福罗夫 - 乌瓦罗夫泛函分析方法作为分析工具,来求解薛定谔方程并确定双原子分子(H、CO、I、NO)的能谱。使用Mathematica软件可以根据最终方程中上述双原子分子(H、CO、I、NO)的转动振动能量来计算其能量本征值。通过将本征值结果与先前的研究进行比较,可以看出该技术产生了预期且理想的结果。

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