Ab initio investigation of the ground and excited states of RuO +,0,− and their reaction with water

High-level quantum chemical calculations on RuO 0,± elucidate the electronic structure of their low-lying electronic states. For thirty-two states, we report the electronic configurations, bond lengths, vibrational frequencies, spin–orbit splittings, and excitation energies. The electronic states of...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2020-07, Vol.22 (28), p.16072-16079
Hauptverfasser:	Ariyarathna, Isuru R., Almeida, Nuno M. S., Miliordos, Evangelos
Format:	Artikel
Sprache:	eng
Schlagworte:	Electron states Electronic structure Exothermic reactions Mathematical analysis Quantum chemistry
Online-Zugang:	Volltext
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