On bond-critical points in QTAIM and weak interactions

Beitrag in einer Fachzeitschrift


Details zur Publikation

Autor(en): Wick C, Clark T
Zeitschrift: Journal of Molecular Modeling
Verlag: SPRINGER
Jahr der Veröffentlichung: 2018
Band: 24
Heftnummer: 6
ISSN: 1610-2940


Abstract

Bond critical points (BCPs) in the quantum theory of atoms in molecules (QTAIM) are shown to be a consequence of the molecular topology, symmetry, and the Poincar,-Hopf relationship, which defines the numbers of critical points of different types in a scalar field. BCPs can be induced by a polarizing field or by addition of a single non-bonded atom to a molecule. BCPs and their associated bond paths are therefore suggested not to be a suitable means of identifying chemical bonds, or even attractive intermolecular interactions.


FAU-Autoren / FAU-Herausgeber

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


Zitierweisen

APA:
Wick, C., & Clark, T. (2018). On bond-critical points in QTAIM and weak interactions. Journal of Molecular Modeling, 24(6). https://dx.doi.org/10.1007/s00894-018-3684-x

MLA:
Wick, Christian, and Timothy Clark. "On bond-critical points in QTAIM and weak interactions." Journal of Molecular Modeling 24.6 (2018).

BibTeX: 

Zuletzt aktualisiert 2018-21-12 um 13:08