What is the electron density?

IF 1.8 3区 化学 Q1 HISTORY & PHILOSOPHY OF SCIENCE Foundations of Chemistry Pub Date : 2024-08-01 DOI:10.1007/s10698-024-09516-y
Sebastian Fortin, Olimpia Lombardi
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Abstract

Although the electron density can be calculated with the formal resources of quantum mechanics, in physics it does not play the leading role that the quantum state does. In contrast, the concept of electron density is central in quantum chemistry. There is no doubt about how the electron density is computed in terms of the wave function of an atom or molecule. However, when the interpretation of the concept is at stake, there is no general agreement. In this article we will analyze the two main interpretations of the concept of electron density: the Born-style probability density interpretation and the Schrödinger-style charge density interpretation. In particular, we will examine their differences, their relations with quantum mechanics and the consequences that each of them entails from a strictly quantum point of view.

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电子密度是多少?
虽然电子密度可以通过量子力学的形式资源计算出来,但在物理学中,电子密度并不像量子态那样起主导作用。与此相反,电子密度的概念在量子化学中处于核心地位。电子密度是如何根据原子或分子的波函数计算出来的,这一点毋庸置疑。然而,在对这一概念进行解释时,人们的看法却并不一致。本文将分析对电子密度概念的两种主要解释:伯恩式概率密度解释和薛定谔式电荷密度解释。我们将特别研究它们之间的区别、它们与量子力学的关系,以及从严格的量子观点来看它们各自带来的后果。
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来源期刊
Foundations of Chemistry
Foundations of Chemistry HISTORY & PHILOSOPHY OF SCIENCE-
自引率
22.20%
发文量
35
期刊介绍: Foundations of Chemistry is an international journal which seeks to provide an interdisciplinary forum where chemists, biochemists, philosophers, historians, educators and sociologists with an interest in foundational issues can discuss conceptual and fundamental issues which relate to the `central science'' of chemistry. Such issues include the autonomous role of chemistry between physics and biology and the question of the reduction of chemistry to quantum mechanics. The journal will publish peer-reviewed academic articles on a wide range of subdisciplines, among others: chemical models, chemical language, metaphors, and theoretical terms; chemical evolution and artificial self-replication; industrial application, environmental concern, and the social and ethical aspects of chemistry''s professionalism; the nature of modeling and the role of instrumentation in chemistry; institutional studies and the nature of explanation in the chemical sciences; theoretical chemistry, molecular structure and chaos; the issue of realism; molecular biology, bio-inorganic chemistry; historical studies on ancient chemistry, medieval chemistry and alchemy; philosophical and historical articles; and material of a didactic nature relating to all topics in the chemical sciences. Foundations of Chemistry plans to feature special issues devoted to particular themes, and will contain book reviews and discussion notes. Audience: chemists, biochemists, philosophers, historians, chemical educators, sociologists, and other scientists with an interest in the foundational issues of science.
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