Abstract
Solvation of Sr 2+ ion in liquid ammonia has been studied using the HF, DFT (B3LYP), second-order Moller-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.
Highlights
Strontium is interest in the field of dentistry
The use of simple density functionals for example, the most commonly used Becke-Lee-Yang-Parr (BLYP) includes further error sources. These functions imply all simplifications of the general gradient approximation formalism and, besides that, the other problems, common to virtually all contemporary density functional theory (DFT) methods, namely, the wrong treatment of kinetic energy, the semiempirical parameterization of some of the terms, and the attempt to compensate errors by empirical formulae, make the interpretation of the results to a certain extent ambiguous [10]
Single point calculations were performed at the HF, MP2, B3LYP, and CCSD levels using the geometries optimized at the each levels
Summary
Strontium is interest in the field of dentistry. Strontium is known to inhibit caries formation in teeth and promote apatite formation. QM/MM simulations employing the B3LYP functional, which are almost time consuming as ab initio HF calculations, have shown that hydrogen bonds as well as solvation structures are too rigid and give a wrong picture of structure and dynamics of solvents and solutions At this point some misleading nomenclature in publications of simulations has to be clarified. The use of simple density functionals for example, the most commonly used Becke-Lee-Yang-Parr (BLYP) includes further error sources These functions imply all simplifications of the general gradient approximation formalism and, besides that, the other problems, common to virtually all contemporary density functional theory (DFT) methods, namely, the wrong treatment of kinetic energy, the semiempirical parameterization of some of the terms, and the attempt to compensate errors by empirical formulae, make the interpretation of the results to a certain extent ambiguous [10]. Because the solvation of metal ions is a topic of great interest, it is necessary to identify theoretical methods that can satisfactorily reproduce experimental results at the lowest computational cost
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