A Feynman dispersion correction: a proof of principle for MNDO

Beitrag in einer Fachzeitschrift


Details zur Publikation

Autor(en): Kriebel M, Weber K, Clark T
Zeitschrift: Journal of Molecular Modeling
Verlag: SPRINGER
Jahr der Veröffentlichung: 2018
Band: 24
Heftnummer: 12
ISSN: 1610-2940


Abstract

A dispersion correction is introduced and tested for MNDO. The shift in electron density caused by the interaction between oscillating dipoles in the London picture of dispersion is mimicked by adding a small r(-7)-dependent attractive nucleus-electron potential to the core Hamiltonian. This potential results in a shift in electron density similar to that used by Feynman to explain dispersion. The resulting parameterized self-consistent and inherently multicenter treatment (MNDO-F) gives good results for CHNO compounds that do not exhibit hydrogen bonds, which MNDO cannot reproduce. This Feynman dispersion correction is also applicable to Hartree-Fock and density functional theory.


FAU-Autoren / FAU-Herausgeber

Clark, Timothy apl. Prof. Dr.
Computer-Chemie-Centrum
Kriebel, Maximilian
Computer-Chemie-Centrum
Weber, Konstantin
Computer-Chemie-Centrum


Zitierweisen

APA:
Kriebel, M., Weber, K., & Clark, T. (2018). A Feynman dispersion correction: a proof of principle for MNDO. Journal of Molecular Modeling, 24(12). https://dx.doi.org/10.1007/s00894-018-3874-6

MLA:
Kriebel, Maximilian, Konstantin Weber, and Timothy Clark. "A Feynman dispersion correction: a proof of principle for MNDO." Journal of Molecular Modeling 24.12 (2018).

BibTeX: 

Zuletzt aktualisiert 2019-06-01 um 22:10