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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)
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)