在光谱上,具有自我循环的图形的能量和拉普拉斯能量
Ugasini Preetha P1, M Suresh1, Ebenezer Bonyah2
1Department of Mathematics, College of Engineering and Technology, SRM Institute of Science and Technology, Kattankulathur 603203, Tamilnadu, India.
Heliyon
|July 7, 2023
概括
本研究介绍了自循环系统的图形能量,扩展了以前的图形理论概念. 研究人员分析了光谱属性,并开发了一种MATLAB算法,用于计算循环非简单图的图形能量.
科学领域:
- 图形理论是指图形的理论.
- 量子化学是一种量子化学.
- 数学化学是数学化学的一个方面.
背景情况:
- 联合分子中总pi电子能量的概念,自20世纪30年代以来植根于量子理论,传统上是使用赫克尔紧结分子轨道 (HMO) 方法计算的.
- 一个修改后的定义,图形能量,在1978年出现,通过总结图形的相邻矩阵的固有值的绝对值来计算.
- 最近的进步 (2022) 将图形能量扩展到异构结合系统,引入了具有自我循环的图形的能量概念.
研究的目的:
- 分析包含自循环的非简单标准图的相邻和拉普拉斯谱.
- 计算这些自循环图的图形能量和拉普拉斯能量.
- 导出任何含有自循环的图的能量下限.
主要方法:
- 对于具有自我循环的图形的相邻矩阵的定义.
- 使用相邻矩阵的固有值计算图形能量.
- 开发一种MATLAB算法,用于计算具有自循环的选定非简单图的光谱属性和能量.
主要成果:
- 对具有自我循环的图形的相邻和拉普拉斯谱的分析.
- 计算这些特定图形类型的图形能量和拉普拉斯能量.
- 在存在自循环的情况下,导出图形能量的下限.
结论:
- 该研究成功地将图形能量概念扩展到具有自循环的图形,为分析异构结合系统提供了一个框架.
- 开发的MATLAB算法有助于计算复杂图形结构的光谱属性和能量.
- 通过包括自循环来评估图形强度,可以更深入地了解图形结构的独特特征和行为.
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