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

  • Cory C. Pye ORCID logo EMAIL logo , Daniel C. M. Whynot , Christopher R. Corbeil ORCID logo and Darren J. W. Mercer

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.


Corresponding author: Cory C. Pye, Department of Chemistry, Saint Mary’s University, 923 Robie Street, Halifax, B3H 3C3, NS, Canada, E-mail:

Article note: A collection of invited papers based on presentations at the 36th International Conference of Solution Chemistry (ICSC-36), held in Xining, China, 4–8 August 2019.


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

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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Supplementary Material

The online version of this article offers supplementary material (https://doi.org/10.1515/pac-2019-1118).

Published Online: 2020-07-13
Published in Print: 2020-10-25

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