An Ab Initio and Raman Investigation of Co(II) Complexes

摘要：

Understanding the water chemistry and possible transition metal corrosion products inside aSCWR is extremely important. Studying the complexes using high temperature and pressureexperimentation is quite difficult. A series of geometry, energy and frequency ab initocalculations of aminoaquacobalt(II) complexes were performed using the HF and MP2 levels oftheory and the 6-31G* basis set. A comprehensive examination of all species up to and includinghexacoordinate species was carried out. Trends in bond lengths and vibrational stretchingfrequencies were observed. The structures and stretching frequencies were compared withexperimental and computational data in the literature where available.

作者: C.C.Pye D.C.M.Whynot L.Applegarth J.Cox P.Tremaine

作者单位: Saint Marys University,Nova Scotia,Canada University of Guelph,Ontario,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: 1-13

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）