An ab initio investigation of nickel (II) complexes with water, chloride, hydroxide and ammonia

Abstract

One of the main undesirable processes in Supercritical Water-Cooled Reactors (SCWR) is the possible formation of metal ligand complexes 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 in this respect. A series of ab initio calculations of nickel(II) with hydroxide, ammonia, water and chloride have been performed at HF, MP2 and B3LYP levels with 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 hexacoordinate species. The computational results are compared with experimental data where available.