The DOI matches its Crossref record; 2 of the 2 references it cites were found in a registry or an index.
Incorrect Dissociation Behavior of Radical Ions in Density Functional Calculations
Abstract
The current lineup of popular density functional theories, in particular those based on Becke's exchange functionals, fail to predict a correct dissociation behavior in radical ions where charge and spin must be separated (model: H 2 •+ ) or where both must be localized on one fragment (model: He 2 •+ ). The repercussions of this on the location of certain transition states on radical ion potential energy surfaces are pointed out.
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Citations
Cites
Density-functional thermochemistry. III. The role of exact exchange
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464913 · Cited by 103,767
Lee, C., Yang, W., & Parr, R. G. (1988) · Physical Review B · doi:10.1103/physrevb.37.785 · Cited by 100,874
Cited by
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
Chai, J.-D., & Head-Gordon, M. (2008) · Physical Chemistry Chemical Physics · doi:10.1039/b810189b · Cited by 14,648
Density 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
Bannwarth, C., & Grimme, S. (2014) · Computational and Theoretical Chemistry · doi:10.1016/j.comptc.2014.02.023 · Cited by 329
Metadata
- Authors
- Bally, T., & Sastry, G. N.
- Venue
- The Journal of Physical Chemistry A
- Publisher
- American Chemical Society (ACS)
- Published
- 1997-10-01
- Volume
- 101
- Issue
- 43
- Pages
- 7923-7925
- ISSN
- 1089-5639 (ISSN-L)
- 1520-5215
- OpenAlex
- W2044913987
- Cited by
- 311
- References
- 2
- FWCI
- 9.27
- Type
- journal article
- Language
- en
- Open access
- closed
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- Bally, T., & Sastry, G. N. (1997). Incorrect Dissociation Behavior of Radical Ions in Density Functional Calculations. The Journal of Physical Chemistry A. https://doi.org/10.1021/jp972378y
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
