The DOI matches its Crossref record; 20 of the 20 references it cites were found in a registry or an index.
The zero-order regular approximation for relativistic effects: The effect of spin–orbit coupling in closed shell molecules
Open accessAbstract
In this paper we will calculate the effect of spin–orbit coupling on properties of closed shell molecules, using the zero-order regular approximation to the Dirac equation. Results are obtained using density functionals including density gradient corrections. Close agreement with experiment is obtained for the calculated molecular properties of a number of heavy element diatomic molecules.
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Citations
Cites
Density-functional exchange-energy approximation with correct asymptotic behavior
Becke, A. D. (1988) · Physical Review A · doi:10.1103/physreva.38.3098 · Cited by 53,711
Density-functional approximation for the correlation energy of the inhomogeneous electron gas
Perdew, J. P. (1986) · Physical Review B · doi:10.1103/physrevb.33.8822 · Cited by 18,777
Constants of diatomic molecules
Huber, K. P., & Herzberg, G. (1979) · Molecular Spectra and Molecular Structure · doi:10.1007/978-1-4757-0961-2_2 · Cited by 5,113
Relativistic regular two-component Hamiltonians
Lenthe, E. V., Baerends, E. J., & Snijders, J. G. (1993) · The Journal of Chemical Physics · doi:10.1063/1.466059 · Cited by 4,385
Self-citationDensity-functional thermochemistry. I. The effect of the exchange-only gradient correction
Becke, A. D. (1992) · The Journal of Chemical Physics · doi:10.1063/1.462066 · Cited by 3,941
Relativistic total energy using regular approximations
van Lenthe, E., Baerends, E. J., & Snijders, J. G. (1994) · The Journal of Chemical Physics · doi:10.1063/1.467943 · Cited by 3,329
Self-citationCondon, E. U., Shortley, G. H., & Ufford, C. W. (1952) · American Journal of Physics · doi:10.1119/1.1933256 · Cited by 2,436
Numerical integration for polyatomic systems
te Velde, G., & Baerends, E. J. (1992) · Journal of Computational Physics · doi:10.1016/0021-9991(92)90277-6 · Cited by 1,797
Self-citationQuantum theory of atomic structure
Slater, J. C., & Meggers, W. F. (1961) · Physics Today · doi:10.1063/1.3057555 · Cited by 1,126
On the calculation of multiplet energies by the hartree-fock-slater method
Ziegler, T., Rauk, A., & Baerends, E. J. (1977) · Theoretica Chimica Acta · doi:10.1007/bf00551551 · Cited by 1,003
Self-citation
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
Samanta, P. K., Kim, D., Coropceanu, V., & Brédas, J.-L. (2017) · Journal of the American Chemical Society · doi:10.1021/jacs.6b12124 · Cited by 1,025
Sampson, M. D., Nguyen, A. D., Grice, K. A., Moore, C. E., Rheingold, A. L., & Kubiak, C. P. (2014) · Journal of the American Chemical Society · doi:10.1021/ja501252f · Cited by 466
Neese, F. (2003) · The Journal of Chemical Physics · doi:10.1063/1.1540619 · Cited by 384
Metadata
- Authors
- van Lenthe, E., Snijders, J. G., & Baerends, E. J.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1996-10-15
- Volume
- 105
- Issue
- 15
- Pages
- 6505-6516
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2055770627
- Cited by
- 1,754
- References
- 20
- FWCI
- 5.28
- Type
- journal article
- Language
- en
- Open access
- bronze
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- van Lenthe, E., Snijders, J. G., & Baerends, E. J. (1996). The zero-order regular approximation for relativistic effects: The effect of spin–orbit coupling in closed shell molecules. The Journal of Chemical Physics. https://doi.org/10.1063/1.472460
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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
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.
