The thermodynamic stability of strontium monohalides dications: A theoretical exploration of the electronic states and spectroscopic parameters of SrF2+ and SrCl2+

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. 712, p. 118-122, NOV 16 2018.
• Citações Web of Science: 2

Resumo

The diatomic dications SrF2+ and SrCl2+ were investigated for the first time at a high level of theoretical approach, SA-CASSCF/MRCI. The overall energetic profile of all Lambda + S states correlating with the three lowest dissociation channels, and the associated Omega states provide reliable results to characterize the lowest-lying states as thermodynamic stable. Einstein spontaneous emission coefficients evaluated for perpendicular A(1/2)-X-1(3/2) transitions, and parallel and perpendicular A(1/2)-X-2(1/2) ones, and the spectroscopic parameters are expected to guide the spectroscopist in the challenging task of probing them experimentally. Similarities and differences with the CaF2+ and CaCl2+ results are discussed. (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