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

Author(s)

dos Santos, Levi Goncalves ^[1] ; Ornellas, Fernando R. ^[1]

Affiliation

^[1] Univ Sao Paulo, Inst Quim, Dept Quim Fundamental, Av Prof Lineu Prestes 748, BR-05508000 Sao Paulo - Brazil

• Document type: Journal article
• Source: Chemical Physics; v. 520, p. 32-39, APR 1 2019.
• Web of Science Citations: 0

Abstract

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)

• FAPESP's process: 18/06591-4 - Spectroscopic studies of neutral and ionic diatomic systems and of molecular reactions of dications with molecules and atoms in the gas phase
• Grantee: Fernando Rei Ornellas
• Support Opportunities: Regular Research Grants