Abstract
Group theoretical arguments are used to find the subgroup corresponding to symmetry reduction along a particular irreducible representation of a group. The results are used to guide the search for stationary points on the potential energy surface of hydrated copper(I) ion at the HF/6-31G∗, HF/6-31+G∗, HF/6-311+G∗, MP2/6-31G∗, MP2/6-31+G∗, MP2/6-311+G∗, B3LYP/6-31G∗, B3LYP/6-31+G∗, and B3LYP/6-311+G∗ levels. The better levels give the most stable coordination number of two. The effect of desymmetrization on the Cu-O distances and stretching frequencies has been examined.
Funding source: Ontario Power Generation
Funding source: Government of Nova Scotia Department of Economic Development Cooperative Employment Program
Funding source: Compute Canada
Funding source: ACENet
Funding source: Saint Mary’s University Department of Astronomy and Physics
Funding source: Natural Sciences and Engineering Research Council of Canada
Acknowledgements
CCP would like to acknowledge the former support of NSERC. CCP acknowledges the support of Dr. Peter Tremaine (University of Guelph) and Ontario Power Generation. CRC and DJM acknowledge the support of the Nova Scotia Economic Development Cooperative Employment Program (CRC: Work Term 2 – Winter 2001, DJM: Work Terms 2–3, – Fall 2002 to Winter 2003). CCP, CRC, and DJM thank the Department of Astronomy and Physics, Saint Mary’s University (AP-SMU), for providing access to computing facilities (cygnus). CCP and DCMW thank ACEnet for access to computing facilities (placentia). CCP thanks Compute Canada for access to computing facilities (graham).
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