Comprehensive study on the solvation of Sr(II) ion

Abstract

Solvation of Sr2+ ion in liquid ammonia has been studied using the HF, DFT (B3LYP), second-order Møller-Plesset (MP2) and CCSD theory. Single valence basis sets were applied. Total and sequential binding energies are evaluated for all strontium-ammonia clusters containing 1-6 ammonia molecules. Total binding energies and distance calculated using the high level G09 calculations. For each addition of an ammonia molecules, the change of the Sr-N distance in metal-ammonia clusters is the highest at the HF level. HF is the best compromise between computational effort and accuracy.