Zadeh Dariush Habibollah
SUNY Erie, Williamsville, NY, USA.
Niagara University, Lewiston, NY, USA.
J Mol Model. 2023 Aug 1;29(8):268. doi: 10.1007/s00894-023-05673-7.
This article is an initiation to build reasonable atomic/molecular theory to study chemicals utilized in different sectors of science including chemistry, biology, and medicine as well as the material science. It is all about opening new pathways and method-developments which need to be simple, reasonable, rational, and applicable to all chemicals and be closely consistent with the experimental data and real world. Hence, the success may simplify the process and eliminate the need to sophisticated software and heavy computations. The article first reviews the current classical atomic theory, and discusses some of its flaws. Then, it suggests a more reasonable approach through several presented simple formulas which would generate results consistent with the experimental data. Finally, the article goes through some examples, cases, and details to present the differences between the new suggested approach and the current classical atomic theory. Building new pathways would help not only with the ongoing scientific achievements but it would also help in classrooms and the education of next future generations.
All of the calculations and figures presented in this article are done by simple calculators and the use of Microsoft software including excel spreadsheet. The presented atomic theory does not need any sophisticated software and/or heavy computations. If desired, one can also use a simple personal programing technique to generate the desired results. So the key is in better understanding of the subjects and not in development of complicated computational tools and theoretical techniques. This article did not use any of the usual ab initio or DFT, or basis sets, or force field molecular-dynamics techniques. The focus of this article is mainly atomic theory which will expand to molecular theory in future articles.
本文旨在构建合理的原子/分子理论,以研究化学、生物学、医学以及材料科学等不同科学领域中使用的化学物质。其核心在于开辟新途径和进行方法开发,这些途径和方法需要简单、合理、理性且适用于所有化学物质,并与实验数据和现实世界紧密一致。因此,成功可能会简化过程,消除对复杂软件和繁重计算的需求。本文首先回顾了当前的经典原子理论,并讨论了其一些缺陷。然后,通过几个给出的简单公式提出了一种更合理的方法,该方法将产生与实验数据一致的结果。最后,本文通过一些示例、案例和细节展示了新提出的方法与当前经典原子理论之间的差异。开辟新途径不仅有助于当前的科学成就,还将有助于课堂教学和下一代的教育。
本文中呈现的所有计算和图表均通过简单计算器以及使用包括Excel电子表格在内的微软软件完成。所提出的原子理论不需要任何复杂软件和/或繁重计算。如果需要,也可以使用简单的个人编程技术来生成所需结果。所以关键在于更好地理解这些主题,而非开发复杂的计算工具和理论技术。本文未使用任何常规的从头算或密度泛函理论(DFT)、基组或力场分子动力学技术。本文的重点主要是原子理论,在未来的文章中将扩展到分子理论。