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Calculation of ionization energies, electron affinities, electronegativities, and hardnesses using density functional methods
Abstract
The performance of two exact exchange methods is tested in the calculation of ionization energies, electron affinities, electronegativities, and hardnesses using Dunning’s correlation consistent basis sets. Comparison is made to experiment and other density functional methods, including the local density approximation and two gradient corrected functionals. The obtained electronegativities and hardnesses are also compared with high level coupled cluster results. Both the exact exchange methods show an excellent performance in the calculation of all four properties, yielding mean absolute deviations from experiment below 0.20 eV for all basis sets.
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Cited by
Atomic and Molecular Electron Affinities: Photoelectron Experiments and Theoretical Computations
Rienstra-Kiracofe, J. C., Tschumper, G. S., Schaefer, H. F., Nandi, S., & Ellison, G. B. (2002) · Chemical Reviews · doi:10.1021/cr990044u · Cited by 1,258
Nanostructured Oxides in Chemistry: Characterization and Properties
Fernández-García, M., Martínez-Arias, A., Hanson, J. C., & Rodriguez, J. A. (2004) · Chemical Reviews · doi:10.1021/cr030032f · Cited by 1,035
Curtiss, L. A., Redfern, P. C., Raghavachari, K., & Pople, J. A. (1998) · The Journal of Chemical Physics · doi:10.1063/1.476538 · Cited by 565
Parthiban, S., & Martin, J. M. L. (2001) · The Journal of Chemical Physics · doi:10.1063/1.1356014 · Cited by 484
Theoretical Modeling of Zeolite Nanoparticle Surface Acidity for Heavy Oil Upgrading
Stoyanov, S. R., Gusarov, S., Kuznicki, S. M., & Kovalenko, A. (2008) · The Journal of Physical Chemistry C · doi:10.1021/jp075688h · Cited by 61
Metadata
- Authors
- De Proft, F., & Geerlings, P.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1997-02-22
- Volume
- 106
- Issue
- 8
- Pages
- 3270-3279
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1998934812
- Cited by
- 158
- References
- 0
- FWCI
- 7.27
- Type
- journal article
- Language
- en
- Open access
- closed
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- De Proft, F., & Geerlings, P. (1997). Calculation of ionization energies, electron affinities, electronegativities, and hardnesses using density functional methods. The Journal of Chemical Physics. https://doi.org/10.1063/1.473796
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