|∆μ| Big Is “Not Bad”? A Quantitative Assessment

IF 2.7 3区化学 Q3 CHEMISTRY, PHYSICAL

International Journal of Quantum Chemistry Pub Date : 2026-07-01 DOI:10.1002/qua.70258

Abdul Rahman Al Nabulsi, Farnaz Heidar-Zadeh, Ramón Alain Miranda-Quintana, Paul W. Ayers

引用次数: 0

Abstract

We perform a thorough test of the “ $| Δ μ |$ big is good” principle (DMB) using double-exchange reactions between diatomic molecules. We conclude that DMB is “not bad” at predicting whether or not a reaction will be favorable, but its performance is inferior to alternatives like the maximum hardness principle.

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|∆μ|大是“不坏”？A定量评估

我们利用双原子分子间的双交换反应对“| Δ μ | $$ \mid \Delta \mu \mid $$大即好”原理（DMB）进行了彻底的测试。我们得出结论，DMB在预测反应是否有利方面“还不错”，但其性能不如最大硬度原理等替代方法。

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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来源期刊

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.