Comprehensive Study on The Solvation of Sr(II) Ion

¹ Austria-Indonesia Centre (AIC) for Computational Chemistry, Gadjah Mada University, Indonesia
² Department of Chemistry, Gadjah Mada University, Indonesia

^a Corresponding author: ika.nur.f@mail.ugm.ac.id

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.