Paweł Siuda

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The calculations of the nuclear shielding and spin-spin coupling constants were carried out for two models of clathrate hydrates, 5(12) and 5(12)6(8), using the density functional theory three-parameter Becke-Lee-Yang-Parr method with the basis set aug-cc-pVDZ (optimization) and HuzIII-su3 (NMR parameters). Particular attention has been devoted to evaluate(More)
Calculations of NMR parameters (the absolute shielding constants and the spin-spin coupling constants) for 5(12), 5(12)6(2) and 5(12)6(4) cages enclathrating CH4, C2H6 and C3H8 molecules are presented. The DFT/B3LYP/HuzIII-su3 level of theory was employed. The (13)C shielding constants of guest molecules are close to available experimental data. In two(More)
The solid state solvation of HCl molecules with small ammonia clusters at an average temperature of 100 K was investigated by on-the-fly molecular dynamics methodology. Structures close to the proton jump from HCl molecule to the ammonia have been further checked with the MP2/aug-cc-pvDZ calculations. Ionization of HCl and/or sharing of the proton were(More)
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