Thermodynamic stability and spectroscopic properties of alkaline earth monobromides: The cases of MgBr2+ and BaBr2+

Author(s)

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

Affiliation

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

• Document type: Journal article
• Source: COMPUTATIONAL AND THEORETICAL CHEMISTRY; v. 1178, MAY 15 2020.
• Web of Science Citations: 0

Abstract

The low-lying electronic states of the dications MgBr2+ and BaBr2+ are investigated at a high level of theory. Potential energy curves are constructed, and the associated spectroscopic parameters determined. BaBr2+ is thermodynamic stable and MgBr 2+ metastable. The state X 2 II of BaBr2+ is bound (D-e) by 22.60 kcal mol(-1) , with (R-e, omega(e)) equal to (6.146 a(0), 123.9 cm(-1)). The state A (2)Sigma(+) lies higher by 5049 cm(-1) with D-e = 8.43 kcal mol(-1), omega(e) = 86.9 cm(-1). For the dication MgBr2+, the state X (2)Pi has a deep well with an effective D-e (barrier height) of 51.18 kcal mol(-1), R-e = 4.500 a(0), and omega(e) = 308.3 cm(-1). The first excited state (A (2)Sigma(+)) lies higher by 12,091 cm(-1) with D-e = 26.48 kcal mol(-1), w(e) = 236.6 cm(-1). Einstein spontaneous emission coefficients (Ag) are reported, and lifetimes estimated. New experimental results for the mass spectra of MgBr2+ 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