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非共价相互作用中的数学建模与物理现实

Mathematical modeling and physical reality in noncovalent interactions.

作者信息

Politzer Peter, Murray Jane S, Clark Timothy

机构信息

Department of Chemistry, University of New Orleans, New Orleans, LA, 71048, USA,

出版信息

J Mol Model. 2015 Mar;21(3):52. doi: 10.1007/s00894-015-2585-5. Epub 2015 Feb 20.

Abstract

The Hellmann-Feynman theorem provides a straightforward interpretation of noncovalent bonding in terms of Coulombic interactions, which encompass polarization (and accordingly include dispersion). Exchange, Pauli repulsion, orbitals, etc., are part of the mathematics of obtaining the system's wave function and subsequently its electronic density. They do not correspond to physical forces. Charge transfer, in the context of noncovalent interactions, is equivalent to polarization. The key point is that mathematical models must not be confused with physical reality.

摘要

赫尔曼-费曼定理从库仑相互作用的角度对非共价键合提供了一种直接的解释,库仑相互作用包括极化作用(因此也包括色散作用)。交换作用、泡利排斥作用、轨道等,是获得体系波函数及其电子密度的数学方法的一部分。它们并不对应于物理力。在非共价相互作用的背景下,电荷转移等同于极化作用。关键在于数学模型绝不能与物理现实相混淆。

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