Long-range potentials and dipole moments of the CO electronic states converging to the ground dissociation limit

The asymptotic, R → ∞, behavior of the potential-energy and dipole-moment functions (PEFs and DMFs) for all six (1,2)Σ + , (1,2)Π, Σ − , and Δ electronic states converging to the ground C( 3 P) + O( 3 P) dissociation limit of the CO molecule are studied in the framework of long-range (LR) perturbati...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2020-06, Vol.22 (21), p.1258-1267
Hauptverfasser:	Ushakov, Vladimir G, Meshkov, Vladimir V, Ermilov, Aleksander Yu, Stolyarov, Andrey V, Gordon, Iouli E, Medvedev, Emile S
Format:	Artikel
Sprache:	eng
Schlagworte:	Asymptotic properties Carbon monoxide Configuration interaction Convergence Dipole moments Electron states Electronic structure First principles Mathematical analysis Perturbation methods Perturbation theory Quadrupoles Thermal expansion
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