Zero-Field Splitting Tensor of the Triplet Excited States of Aromatic Molecules: A Valence Full‑π Complete Active Space Self-Consistent Field Study

A method to predict the D tensor in the molecular frame with multiconfigurational wave functions in large active space was proposed, and the spin properties of the lowest triplets of aromatic molecules were examined with full-π active space; such calculations were challenging because the size of act...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2024-03, Vol.128 (12), p.2349-2356
Hauptverfasser:	Miyokawa, Katsuki, Kurashige, Yuki
Format:	Artikel
Sprache:	eng
Schlagworte:	A: Structure, Spectroscopy, and Reactivity of Molecules and Clusters
Online-Zugang:	Volltext
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