Ab initio investigations on the CaO2+ dication
| Autor: | Frédéric Le Quéré, Céline Léonard, Vincent Brites |
|---|---|
| Přispěvatelé: | Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE - UMR 8587), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), Laboratoire de Modélisation et Simulation Multi Echelle (MSME), Centre National de la Recherche Scientifique (CNRS)-Université Paris-Est Créteil Val-de-Marne - Paris 12 (UPEC UP12)-Université Paris-Est Marne-la-Vallée (UPEM), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Université Paris-Est Marne-la-Vallée (UPEM)-Université Paris-Est Créteil Val-de-Marne - Paris 12 (UPEC UP12)-Centre National de la Recherche Scientifique (CNRS), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Centre National de la Recherche Scientifique (CNRS) |
| Jazyk: | angličtina |
| Rok vydání: | 2015 |
| Předmět: |
Double ionization
MRCI+Q Ab initio Calcium monoxide Vibronic states 010402 general chemistry CaO 01 natural sciences 7. Clean energy Biochemistry Dissociation (chemistry) Ab initio quantum chemistry methods Computer Science::Systems and Control 0103 physical sciences Physical and Theoretical Chemistry Physics::Chemical Physics Adiabatic process 010304 chemical physics Chemistry Spin–orbit interaction Condensed Matter Physics Stable dication 0104 chemical sciences Dication [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry Spin–orbit coupling Atomic physics Ground state |
| Zdroj: | Computational and Theoretical Chemistry Computational and Theoretical Chemistry, Elsevier, 2015, 1052, pp.1-5. ⟨10.1016/j.comptc.2014.11.009⟩ Computational and Theoretical Chemistry, 2015, 1052, pp.1-5. ⟨10.1016/j.comptc.2014.11.009⟩ |
| ISSN: | 2210-271X 2210-2728 |
| DOI: | 10.1016/j.comptc.2014.11.009⟩ |
| Popis: | International audience; 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. |
| Databáze: | OpenAIRE |
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