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Successive water addition to the mononuclear species SiO 2 (g) and PO 2 (OH)(g), as well as the corresponding binuclear Si 2 O 4 (g) and P 2 O 5 (g) molecules, is studied by means of density functional theory. Hydrolysis of (HO) 3 SiOSi(OH) 3 (g) is found to be slightly endothermic, and only an asymmetric energy minimum is found for this...
The density functional theory and the ab initio quantum chemistry methods, Becke3LYP and CASPT2, have been employed to determine structures and energetics of neutral and anionic N 2 O 2 species. When going from a neutral NO dimer to an anionic species the N-N bond lengths decrease drastically and the corresponding N-N frequencies increase. The relative stabilities of the different...
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