Conical Intersections in Solution with Polarizable Embedding: Integral-Exact Direct Reaction Field

A common strategy to exploring the properties and reactivity of complex systems is to use quantum mechanics/molecular mechanics (QM/MM) embedding, wherein a QM region is defined and treated with electronic structure theory, and the remainder of the system is treated with a force field. Important to...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	Journal of chemical theory and computation 2022-11, Vol.18 (11), p.6826-6839
Hauptverfasser:	Liu, Xiao, Humeniuk, Alexander, Glover, William J.
Format:	Artikel
Sprache:	eng
Schlagworte:	Charge transfer Complex systems Dipole interactions Eigenvectors Electron states Electronic structure Electrons Embedding Intersections Operators (mathematics) Quantum mechanics Spectroscopy and Excited States Subsystems Wave functions Xenon
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!