An Ab Initio Study of Hydrated Nickel(II) Hydroxy Complexes

Abstract

One of the main undesirable processes in SCWR is the possible formation of metal ligandcomplexes from ions present in coolant which is very poorly understood both experimentally and theoretically. As pressurized and heated solutions are difficult to work with, computational methods have now become an important research tool. A series of ab initio calculations of aquanickel(II) and hydroxyaquanickel(II) have been performed at HF, MP2 and B3LYP levels with 6-31G* and 6-31+G* basis sets. A thorough examination of geometries, energies and vibrational frequencies has been carried out for all species up to and including hexacoordinatespecies. The computational results are compared with experimental data where available.