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Thermodynamic stability of diatomic dications of the families of alkaline earth oxides and hydrides: The cases of BaO2+ and BaH2+

Texto completo
Autor(es):
dos Santos, Levi Goncalves [1] ; Ornellas, Fernando R. [1]
Número total de Autores: 2
Afiliação do(s) autor(es):
[1] Univ Sao Paulo, Inst Quim, Dept Quim Fundamental, Av Prof Lineu Prestes 748, BR-05508000 Sao Paulo - Brazil
Número total de Afiliações: 1
Tipo de documento: Artigo Científico
Fonte: Chemical Physics; v. 520, p. 32-39, APR 1 2019.
Citações Web of Science: 0
Resumo

The low-lying electronic states of the diatomic dications BaO2+ and BaH2+ are investigated at a high level of theory. The potential energy curves constructed and the associated spectroscopic parameters provide a global and reliable characterization of these species attesting for their thermodynamic stability. The ground state (X-3 Sigma(-)) of BaO2+ is bound (D-e) by 13.11 kcal mol(-1), with an equilibrium distance of 5.526 a(0), and the harmonic constant (omega(e)) equal to 175.1 cm(-1). The first excited state (A(-3)Pi), lying higher by 3216 cm(-1), is also thermodynamic stable (D-e = 4.04 kcal mol(-1), omega(e) = 123.7 cm(-1)). Einstein spontaneous emission coefficients (A(v'v `')) were evaluated for all band systems, and lifetimes estimated. For the dication BaH2+, only the ground state (X-2 Sigma(+)) is thermodynamic stable with D-e = 5.50 kcal mol(-1), R-e = 5.444 a(0), and omega(e) = 409.4 cm(-1). New experimental results for the mass spectra of BaO2+ are also provided. (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
Linha de fomento: Auxílio à Pesquisa - Regular