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Ground State of the (H2O)2+ Radical Cation: DFT versus Post-Hartree−Fock Methods
Abstract
Correlated calculations show the proton-transferred OH−H 3 O + isomer to be the ground-state structure of the (H 2 O) 2 + dimer ion, with the C 2 h hemibond structure being ca. 8 kcal/mol less stable. Modern density functionals however favor the hemibond structure, overestimating the strength of the three-electron bond by ca. 17 kcal/mol. The wrong prediction of the relative stability of the two isomers is attributed to overestimation by the exchange functionals of the self-interaction part of the exchange energy in the hemibond ion due to its delocalized electron hole. It is cautioned that this erroneous behavior of the density functionals for exchange, if unrecognized, may lead to wrong predictions for ground-state structures of systems with a three-electron bond.
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Citations
Cites
A new mixing of Hartree–Fock and local density-functional theories
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464304 · Cited by 16,515
Cited by
te Velde, G., Bickelhaupt, F. M., Baerends, E. J., Fonseca Guerra, C., van Gisbergen, S. J. A., Snijders, J. G., & Ziegler, T. (2001) · Journal of Computational Chemistry · doi:10.1002/jcc.1056 · Cited by 10,152
Self-citationDensity functional theory for transition metals and transition metal chemistry
Cramer, C. J., & Truhlar, D. G. (2009) · Physical Chemistry Chemical Physics · doi:10.1039/b907148b · Cited by 1,648
Oxygen Defects and Surface Chemistry of Ceria: Quantum Chemical Studies Compared to Experiment
Paier, J., Penschke, C., & Sauer, J. (2013) · Chemical Reviews · doi:10.1021/cr3004949 · Cited by 1,075
Auxiliary Density Matrix Methods for Hartree−Fock Exchange Calculations
Guidon, M., Hutter, J., & VandeVondele, J. (2010) · Journal of Chemical Theory and Computation · doi:10.1021/ct1002225 · Cited by 608
Finazzi, E., Di Valentin, C., Pacchioni, G., & Selloni, A. (2008) · The Journal of Chemical Physics · doi:10.1063/1.2996362 · Cited by 543
Metadata
- Authors
- Sodupe, M., Bertran, J., Rodríguez-Santiago, L., & Baerends, E. J.
- Venue
- The Journal of Physical Chemistry A
- Publisher
- American Chemical Society (ACS)
- Published
- 1998-12-11
- Volume
- 103
- Issue
- 1
- Pages
- 166-170
- ISSN
- 1089-5639 (ISSN-L)
- 1520-5215
- OpenAlex
- W2078040362
- Cited by
- 241
- References
- 1
- FWCI
- 7.61
- Type
- journal article
- Language
- en
- Open access
- closed
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- Sodupe, M., Bertran, J., Rodríguez-Santiago, L., & Baerends, E. J. (1999). Ground State of the (H2O)2+ Radical Cation: DFT versus Post-Hartree−Fock Methods. The Journal of Physical Chemistry A. https://doi.org/10.1021/jp983195u
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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