An Ab Initio Study of Hydrated Nickel(II) Hydroxy Complexes
36th Annual CNS-CNA Student Conference - 2012 June 12


Presented at:
36th Annual CNS-CNA Student Conference
2012 June 12
Location:
Saskatoon, Canada
Session Title:
CNS/CNA Student Conference 2012

Authors:
Liwei Cheng (Saint Mary's University )
Jane Ferguson (Saint Mary's University )
Cory Pye (Saint Mary's University )
  

Abstract

One of the main undesirable processes in 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. 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 hexacoordinate species. The computational results are compared with experimental data where available.

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