Affiliation:
1. Department of Chemistry , Saint Mary’s University , 923 Robie Street , Halifax , B3H 3C3, NS , Canada
Abstract
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.
Funder
Ontario Power Generation
Government of Nova Scotia Department of Economic Development Cooperative Employment Program
Compute Canada
ACENet
Saint Mary’s University Department of Astronomy and Physics
Natural Sciences and Engineering Research Council of Canada
Subject
General Chemical Engineering,General Chemistry
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