Issue 48, 2018

A perspective on quantum mechanics and chemical concepts in describing noncovalent interactions

Abstract

Since quantum mechanical calculations do not typically lend themselves to chemical interpretation, analyses of bonding interactions depend largely upon models (the octet rule, resonance theory, charge transfer, etc.). This sometimes leads to a blurring of the distinction between mathematical modelling and physical reality. The issue of polarization vs. charge transfer is an example; energy decomposition analysis is another. The Hellmann–Feynman theorem at least partially bridges the gap between quantum mechanics and conceptual chemistry. It proceeds rigorously from the Schrödinger equation to demonstrating that the forces exerted upon the nuclei in molecules, complexes, etc., are entirely classically coulombic attractions with the electrons and repulsions with the other nuclei. In this paper, we discuss these issues in the context of noncovalent interactions. These can be fully explained in coulombic terms, electrostatics and polarization (which include electronic correlation and dispersion).

Graphical abstract: A perspective on quantum mechanics and chemical concepts in describing noncovalent interactions

Article information

Article type
Perspective
Submitted
31 okt 2018
Accepted
22 noy 2018
First published
23 noy 2018

Phys. Chem. Chem. Phys., 2018,20, 30076-30082

A perspective on quantum mechanics and chemical concepts in describing noncovalent interactions

T. Clark, J. S. Murray and P. Politzer, Phys. Chem. Chem. Phys., 2018, 20, 30076 DOI: 10.1039/C8CP06786D

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements