Solvation and electronic structures of M+Ln, with M+ = Mg+ and Ca+, L = H2O, CH3OH, and NH3, and n = 1–6

Chan, K. W.; Wu, Y.; Liu, Z.-F.
October 2007
Canadian Journal of Chemistry;Oct2007, Vol. 85 Issue 10, p873
Academic Journal
The solvation clusters M+(L)n, with a singly charged alkaline earth cation Mg+ or Ca+ as the solute and with water, methanol, or ammonia as the solvent, are studied systematically in the size range n = 1–6, to compare the variations in the solvation interactions. For clusters with n ≤ 3, the energies and structural values are compared in details, with both the MP2 and B3LYP methods. For clusters with n ≥ 4, the solute–solvent and solvent–solvent interaction energies are calculated to explain the relative stability among various isomeric structures, and the contrast in both solvent and electron distribution among these cluster series. Thermal stabilities for these clusters are also examined by ab initio molecular dynamics simulations at finite temperature.


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