In addition, the barriers of proton transfer between two heavy atoms and the internal rotation of ammonia molecular along the NH axis in NH 4 +(NH 3) n are estimated with several levels. 展开 关键词: Theoretical or Mathematical/ ab initio calculations ammonia chemical exchanges configuration ...
(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 ...
Wang D, Graham JD, Buytendyk AM, Bowen KH (2011) Photo- electron spectroscopy of the molecular anions, L i3O− and Na3O−. J Chem Phys 135:164308 7. Li Y, Wu D, Li ZR (2008) Compounds of superatom clusters: preferred structures and significant nonlinear optical prop- er...
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 ...