The theoretical study of supersalts Na2MgX4 (X = F, Cl) has been performed. The formation of the supersalts was considered through association reactions between different building blocks: superalkalies and superhalogens, ionic (Na2X+ and MgX3−) and neutral (Na2X and MgX3), as wel...
Open access
Research Article10.9734/BJAST/2016/21677
Geometrical structure and vibrational spectra for CaCl3–, Ca2Cl3+, Ca3Cl5+, Ca4Cl7+, and Ca5Cl9+ ions have been studied by employing density functional theory and the second order Møller–Plesset perturbation theory. The equilibrium geometrical structures are as follows: the plana...
Open access
Research Article10.9734/BJAST/2016/21810
The properties of ions Cs2X+, Cs3X2+, CsX2−, and Cs2X3− (X = Br or I) have been studied using the density functional theory and Möller–Plesset perturbation theory of the 2nd and 4th order. For all species the equilibrium geometrical configurations and vibration frequencies were d...
Open access
Research Article10.9734/BJAST/2015/17612