MATEC Web of Conferences
Volume 62, 20162016 3rd International Conference on Chemical and Food Engineering
|Number of page(s)||4|
|Published online||28 June 2016|
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: email@example.com
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.
© Owned by the authors, published by EDP Sciences, 2016
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