Comprehensive Study on The Solvation of Sr(II) Ion

Comprehensive Study on The Solvation of Sr(II) Ion

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. Tota...

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Bibliographic Details
Published in:MATEC web of conferences Vol. 62; p. 4001
Main Authors: Fitriani, Ika N., Utami, Wiji, Prasetyo, Niko, Armunanto, Ria
Format: Journal Article Conference Proceeding
Language:English
Published: Les Ulis EDP Sciences 01-01-2016
Subjects:
Ammonia
Binding energy
Clusters
Hafnium
Liquid ammonia
Mathematical analysis
Molecular chains
Solvation
Strontium
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Summary: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.
ISSN:2261-236X
2274-7214
2261-236X
DOI:10.1051/matecconf/20166204001