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Desymmetrization in geometry optimization: application to an ab initio study of copper(I) hydration

Authors
  • Pye, Cory C.1
  • Whynot, Daniel C. M.1
  • Corbeil, Christopher R.1
  • Mercer, Darren J. W.1
  • 1 Saint Mary’s University, 923 Robie Street , (Canada)
Type
Published Article
Journal
Pure and Applied Chemistry
Publisher
Walter de Gruyter GmbH
Publication Date
Jul 13, 2020
Volume
92
Issue
10
Pages
1643–1654
Identifiers
DOI: 10.1515/pac-2019-1118
Source
De Gruyter
Keywords
License
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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.

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