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

Beitrag in einer Fachzeitschrift


Details zur Publikation

Autor(en): Clark T, Murray JS, Politzer P
Zeitschrift: Physical Chemistry Chemical Physics
Jahr der Veröffentlichung: 2018
ISSN: 1463-9076
eISSN: 1463-9084


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).


FAU-Autoren / FAU-Herausgeber

Clark, Timothy apl. Prof. Dr.
Computer-Chemie-Centrum


Autor(en) der externen Einrichtung(en)
University of New Orleans


Zitierweisen

APA:
Clark, T., Murray, J.S., & Politzer, P. (2018). A perspective on quantum mechanics and chemical concepts in describing noncovalent interactions. Physical Chemistry Chemical Physics. https://dx.doi.org/10.1039/c8cp06786d

MLA:
Clark, Timothy, Jane S. Murray, and Peter Politzer. "A perspective on quantum mechanics and chemical concepts in describing noncovalent interactions." Physical Chemistry Chemical Physics (2018).

BibTeX: 

Zuletzt aktualisiert 2019-07-01 um 16:23