For n=2–6, the geometry optimizations and NH stretching vibrational spectra are performed at B3LYP and MP2 levels with 6-31+G* basis set. The binding energies are corrected by basis set superposition errors (BSSE) and zero-point vibrational energies (ZPVE). These two approaches that ...
(full) level of calculation the energetic results, molecular geometry, and vibrational frequencies are generally in good agreement with Boldyrev and Simons, except for the very low-frequency modes. However, the essentially free rotation of the NH4monomer within the weak Rydberg two-electron bond ...
The geometry optimization is carried out without any symmetry constraints and followed by vibrational fre- quency calculations. The vertical electron affinity (EAv) of cations is obtained by the difference of total energies of optimized cations and corresponding neutral at cati- onic structure ...
The ab initio VASP calculations for the nominal stoichiometries include the geometry optimization of the initial structural models, enthalpies of formation, and the electronic and phonon density of states. Comparison of the chemical bonding of the structural models is performed via the electron ...