反应性描述符与电子压力之间的相关性:SBO 轨道的不同应用

IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL International Journal of Quantum Chemistry Pub Date : 2024-07-22 DOI:10.1002/qua.27452
Víctor García, David Zorrilla, Manuel Fernández, Jesús Sánchez-Márquez
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引用次数: 0

摘要

这项研究发现了原子反应性参数(如电负性或硬度)与其电子外壳所受压力之间的关系。这些关系源于封闭在球形盒子中的原子半径与其电子对盒子施加的压力之间的关系。为了确定每个半径对应的压力,必须制定一套新的基函数,用于计算封闭原子的能量。这些新的基函数,即简化盒轨道(SBO),源于之前研究过的 SBO,但它们的系数是通过变化得到的,而不是拟合到斯莱特型轨道(STO),而且幂 (R-r)k 的选择也不同。这些差异使它们特别适用于处理约束原子并区分 "硬 "约束和 "软 "约束。事实证明,这种方法有助于精确计算不同压力下各种原子的性质,即 H、He、Li、Be、B、C、N、O、F 和 Ne。此外,我们认为新的基函数适合于获得高斯展开,从而能够处理约束分子,我们打算在后续工作中对此进行研究。
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Correlation between reactivity descriptors and electronic pressures: A different application of SBO orbitals

This research has discovered relationships between atom reactivity parameters (such as electronegativity or hardness) and the pressure exerted on their electronic shells. These relationships are derived from the relationship between the radius of the atom confined within a spherical box and the pressure exerted on the box by its electrons. To determine the pressure corresponding to each radius, it was essential to formulate a set of new basis functions valid for calculating the energy of confined atoms. These new basis functions, Simplified Box Orbitals (SBOs), stem from the previously studied SBOs, but their coefficients are obtained variationally instead of being fitted to a Slater-Type Orbital (STO), and the powers (Rr)k are selected differently. These differences make them especially suitable for treating confined atoms and distinguishing between “hard” and “soft” confinements. This methodology has proven useful for accurately calculating the properties of various atoms under different pressures, namely H, He, Li, Be, B, C, N, O, F, and Ne. Furthermore, we believe that the new basis functions are suitable for obtaining Gaussian expansions that will enable the treatment of confined molecules, which we intend to study in a subsequent work.

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来源期刊
International Journal of Quantum Chemistry
International Journal of Quantum Chemistry 化学-数学跨学科应用
CiteScore
4.70
自引率
4.50%
发文量
185
审稿时长
2 months
期刊介绍: Since its first formulation quantum chemistry has provided the conceptual and terminological framework necessary to understand atoms, molecules and the condensed matter. Over the past decades synergistic advances in the methodological developments, software and hardware have transformed quantum chemistry in a truly interdisciplinary science that has expanded beyond its traditional core of molecular sciences to fields as diverse as chemistry and catalysis, biophysics, nanotechnology and material science.
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