Ab initio investigations on the CaO<sup>2+</sup> dication

V. Brites; Frédéric Le Quéré; Céline Léonard

doi:10.1016/j.comptc.2014.11.009

Journal articles

Ab initio investigations on the CaO²⁺ dication

V. Brites ¹ Frédéric Le Quéré ² Céline Léonard ²

1 LAMBE - UMR 8587 - Laboratoire Analyse, Modélisation et Matériaux pour la Biologie et l'Environnement

2 MSME - Laboratoire de Modélisation et Simulation Multi Echelle

Abstract : The low-lying electronic states of the CaO2+ dication are investigated using high level ab initio calculations. The electronic states converging to the first and third dissociation limits are found to be thermochemically stable, with dissociation energies ranging from 0.17 eV to 0.83 eV. The electronic ground state is of 3Sigma− nature and the adiabatic double ionization energy of CaO is computed at 21.16 eV. The main spectroscopic constants of the five low-lying bound electronic states of CaO2+ are reported. The spin-orbit coupling terms related to the X3Sigma− and A3Pi states are computed and used to calculate the vibronic levels of these states.

Keywords : Calcium monoxide CaO Stable dication MRCI+Q Spin–orbit coupling Vibronic states

Document type :

Journal articles

Domain :

Chemical Sciences / Theoretical and/or physical chemistry

Complete list of metadatas

https://hal-upec-upem.archives-ouvertes.fr/hal-01087358
Contributor : Celine Leonard <>
Submitted on : Tuesday, November 25, 2014 - 9:28:16 PM
Last modification on : Friday, December 4, 2020 - 3:34:49 AM

Ab initio investigations on the CaO²⁺ dication

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Ab initio investigations on the CaO²⁺ dication