A high-level theoretical characterization of the electronic states and spectroscopic parameters of SrBr2+ and SrI2+, and thermodynamic stability in the family of strontium monohalides dications

Autor(es)

de Melo, Gabriel Fernando ^[1] ; Ornellas, Fernando R. ^[1]

Afiliação do(s) autor(es)

^[1] Univ Sao Paulo, Inst Quim, Dept Quim Fundamental, Av Prof Lineu Prestes 748, BR-05508900 Sao Paulo, SP - Brazil

• Tipo de documento: Artigo Científico
• Fonte: Chemical Physics Letters; v. 722, p. 12-17, MAY 2019.
• Citações Web of Science: 0

Resumo

The manifold of low-lying electronic states of the diatomic dications SrBr2+ and SrI2+ was investigated for the first time at a high level of theoretical treatment, SA-CASSCF/MRCI. A global picture of the potential energy curves of the Lambda + S and Omega states, and the associated spectroscopic parameters provide reliable quantitative results attesting the thermodynamic stability of both species. Transition probabilities were computed for perpendicular and parallel transitions, and the corresponding radiative lifetimes evaluated. Trends in energetics and molecular properties are discussed for the series SrX2+ (X = F, Cl, Br, I) and CaX2+ (X = Br, I), and BaI2+. (AU)

• Processo FAPESP: 18/06591-4 - Estudos espectroscópicos de sistemas diatômicos neutros e íons e de reações moleculares entre dicátions e moléculas e átomos na fase gasosa
• Beneficiário: Fernando Rei Ornellas
• Modalidade de apoio: Auxílio à Pesquisa - Regular