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Thermodynamic stability and spectroscopic properties of alkaline earth monobromides: The cases of MgBr2+ and BaBr2+
Computational and Theoretical Chemistry ( IF 3.0 ) Pub Date : 2020-03-14 , DOI: 10.1016/j.comptc.2020.112792
Gabriel Fernando de Melo , Fernando R. Ornellas

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 MgBr2+ metastable. The state X 2Π of BaBr2+ is bound (De) by 22.60 kcal mol–1, with (Re, ωe) equal to (6.146 a0, 123.9 cm–1). The state A 2Σ+ lies higher by 5049 cm–1 with De = 8.43 kcal mol–1, ωe = 86.9 cm–1. For the dication MgBr2+, the state X 2Π has a deep well with an effective De (barrier height) of 51.18 kcal mol–1, Re = 4.500 a0, and ωe = 308.3 cm–1. The first excited state (A 2Σ+) lies higher by 12 091 cm–1 with De = 26.48 kcal mol–1, ωe = 236.6 cm–1. Einstein spontaneous emission coefficients (Av́v́́) are reported, and lifetimes estimated. New experimental results for the mass spectra of MgBr2+ are also provided.



中文翻译:

碱土金属一溴化物的热力学稳定性和光谱性质:MgBr 2+和BaBr 2+

MgBr 2+和BaBr 2+的低电子态在较高的理论水平上得到了研究。构造了势能曲线,并确定了相关的光谱参数。BaBr 2+具有热力学稳定性,MgBr 2+具有亚稳态。状态X 2 ΠBaBr的2+结合(d Ë由22.60)千卡摩尔-1,用(R ê,ω ë)等于(6.146一个0,123.9厘米-1)。状态A 2个Σ +谎言更高由5049厘米-1与d È= 8.43千卡摩尔-1,ω Ë =86.9厘米-1。对于二价阳离子MgBr 2+,状态X 2 Π具有深阱与有效d Ë的51.18千卡摩尔(势垒高度)-1,R Ë = 4.500一个0,ω Ë =308.3厘米-1。第一激发态(A 2 Σ +)位于更高的由12091厘米-1与d Ê = 26.48千卡摩尔-1,ω Ë =236.6厘米-1。爱因斯坦自发发射系数(A v́v́),并估算寿命。还提供了MgBr 2+质谱的新实验结果。

更新日期:2020-03-16
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