A chemical perspective of the 100 years of quantum mechanics
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2025
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Abstract
This essay presents an examination of the rise and evolution of quantum mechanics, approached from a chemical viewpoint. The emergence of quantum mechanics have led to significant progress and discoveries in chemistry, offering well grounded and rigorous concepts to rationalize the observed behavior of matter. Quantum chemistry’s progress is credited to the application of quantum mechanics in molecular systems, with the objective of characterizing their electronic structures and elucidating their properties and reactivity. The link between the reactivity principles that govern the behavior of matter in classical chemistry and specific global electronic properties identified in quantum chemistry is well recognized. Notably, the electronic chemical potential is highlighted as a crucial property for uncovering the nature of matter and its chemical transformation processes. It plays an essential role in influencing molecular reactivity and is crucial for evaluating reaction mechanisms through its first derivative, known as the reaction electronic flux. In addition, the local baselineelectronic activity within molecular systems is briefly examined, this is a nonreactive electronic activity that arises from the vibrational dynamics intrinsic to molecular systems, it is also characterized via the electronic chemical potential, thus confirming the relevance of the later property in chemistry.
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Bond electronic flux, Electronic population, Electronic structure, Perpective, Quantum chemistry, Reaction electronic flux