An Ab Initio Investigation of Hydrated Nickel(II) Complexes with Hydroxide

摘要：

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 andtheoretically. As pressurized and heated solutions are difficult to work with, computational methodshave now become an important research tool. A series of ab initio calculations of aquanickel(II) andhydroxyaquanickel(II) have been performed at HF and MP2 levels with 6-31G* basis sets. A thoroughexamination of geometries, energies and vibrational frequencies has been carried out for all species upto and including hexacoordinate species. The computational results are compared with experimentaldata where available.

作者: Liwei Cheng Jane Ferguson Cory C.Pye

作者单位: Saint Marys University,Nova Scotia,Canada

会议类型: 国际会议

会议名称: 3rd China-Canada Joint Workshop on Supercritical Water-Cooled Reactors(第三届中国-加拿大超临界水堆研讨会 (CCSC-2012)

会议地点: 西安

会议语种:英文

页码: 1-10

在线出版日期: 2012-04-18（万方平台首次上网日期，不代表论文的发表时间）