On the topology of total and diamagnetic induced electronic currents in molecules

An application of the continuous transformation of the origin of the current density (CTOCD) scheme to constrain the diamagnetic induced charge current density (Jd) to be divergenceless is introduced. This results in a family of Jd fields perpendicular and proportional to both the gradient of the el...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:The Journal of chemical physics 2020-05, Vol.152 (19), p.194101-194101
Hauptverfasser: Berger, R. J. F., Monaco, G., Zanasi, R.
Format: Artikel
Sprache:eng
Schlagworte:
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
Beschreibung
Zusammenfassung:An application of the continuous transformation of the origin of the current density (CTOCD) scheme to constrain the diamagnetic induced charge current density (Jd) to be divergenceless is introduced. This results in a family of Jd fields perpendicular and proportional to both the gradient of the electron density and the external magnetic field. Since, in the limit of a complete basis set calculation, the paramagnetic component Jp also becomes divergenceless, we call this scheme CTOCD-DC (CTOCD for Divergenceless Components). CTOCD-DC allows for a topological characterization of both Jd and Jp in terms of their stagnation graphs. All stagnation graphs of Jd from CTOCD-DC contain the zero points of the gradient of the unperturbed electron density (∇ρ). In this way, an intimate topological relation between ρ and the diamagnetic current contribution is revealed. Numerical experiments exemplified by the case of LiNHF in point group symmetry C1 suggest that the corresponding paramagnetic current contributions Jp can show tendencies to accumulate pseudo-stagnation lines in proximity of some kind of the zero points of ∇ρ. Common zero points of ∇ρ and the total currents are exactly zero points of the mechanical momentum density.
ISSN:0021-9606
1089-7690
DOI:10.1063/5.0006992