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A b i n i t i o relativistic effective potentials with spin–orbit operators. IV. Cs through Rn
Abstract
A b initio averaged relativistic effective core potentials (AREP) and spin–orbit (SO) operators are reported for the elements Cs through Rn. Two sets have been calculated for certain elements to provide AREPs with varying core/valence space definitions thereby permitting the treatment of core–valence correlation interactions. The AREPs and SO operators are tabulated as expansions in Gaussian-type functions (GTF). GTF valence basis sets for the lowest energy state of each atom are tabulated. The reliability of the AREPs and SO operators is gauged by comparing calculated atomic excitation energies and SO splitting energies with all-electron relativistic values. Calculated atomic excitation energies are found to agree to 0.12 eV and SO energies to 3.4%.
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Cited by
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CRYSTAL23: A Program for Computational Solid State Physics and Chemistry
Erba, A., Desmarais, J. K., Casassa, S., Civalleri, B., Donà, L., Bush, I. J., Searle, B., Maschio, L., Edith-Daga, L., Cossard, A., et al. (2023) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.2c00958 · Cited by 367
Jomova, K., Lawson, M., Drostinova, L., Lauro, P., Poprac, P., Brezova, V., Michalik, M., Lukes, V., & Valko, M. (2017) · Food and Chemical Toxicology · doi:10.1016/j.fct.2017.10.042 · Cited by 83
Metadata
- Authors
- Ross, R. B., Powers, J. M., Atashroo, T., Ermler, W. C., LaJohn, L. A., & Christiansen, P. A.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1990-11-01
- Volume
- 93
- Issue
- 9
- Pages
- 6654-6670
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2091896053
- Cited by
- 675
- References
- 0
- FWCI
- 11.05
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: A b i n i t i o relativistic effective potentials with spin–orbit operators. IV. Cs through Rn. https://app.cochat.ai/papers/10.1063/1.458934
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- Ross, R. B., Powers, J. M., Atashroo, T., Ermler, W. C., LaJohn, L. A., & Christiansen, P. A. (1990). A b i n i t i o relativistic effective potentials with spin–orbit operators. IV. Cs through Rn. The Journal of Chemical Physics. https://doi.org/10.1063/1.458934
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