Diabatic Valence-Hole States in the C2 Molecule: “Putting Humpty Dumpty Together Again”

Despite the long history of spectroscopic studies of the C2 molecule, fundamental questions about its chemical bonding are still being hotly debated. The complex electronic structure of C2 is a consequence of its dense manifold of near-degenerate, low-lying electronic states. A global multi-state di...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2022-05, Vol.126 (20), p.3090-3100
Hauptverfasser:	Jiang, Jun, Ye, Hong-Zhou, Nauta, Klaas, Van Voorhis, Troy, Schmidt, Timothy W., Field, Robert W.
Format:	Artikel
Sprache:	eng
Schlagworte:	A: Structure, Spectroscopy, and Reactivity of Molecules and Clusters ab initio calculations ASTRONOMY AND ASTROPHYSICS ATOMIC AND MOLECULAR PHYSICS CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS electronic structure energy group theory INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY matrix elements
Online-Zugang:	Volltext
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