The DOI matches its Crossref record; 1 of the 1 references it cites were found in a registry or an index.
Relativistic regular two-component Hamiltonians
Abstract
In this paper, potential-dependent transformations are used to transform the four-component Dirac Hamiltonian to effective two-component regular Hamiltonians. To zeroth order, the expansions give second order differential equations (just like the Schrödinger equation), which already contain the most important relativistic effects, including spin–orbit coupling. One of the zero order Hamiltonians is identical to the one obtained earlier by Chang, Pelissier, and Durand [Phys. Scr. 34, 394 (1986)]. Self-consistent all-electron and frozen-core calculations are performed as well as first order perturbation calculations for the case of the uranium atom using these Hamiltonians. They give very accurate results, especially for the one-electron energies and densities of the valence orbitals.
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Cites
Sakurai, J. J., & Freedman, D. Z. (1968) · American Journal of Physics · doi:10.1119/1.1974573 · Cited by 2,022
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-citationSoftware update: The ORCA program system—Version 5.0
Neese, F. (2022) · WIREs Computational Molecular Science · doi:10.1002/wcms.1606 · Cited by 4,963
Neese, F. (2003) · The Journal of Chemical Physics · doi:10.1063/1.1540619 · Cited by 384
Experimental Observation and Confirmation of Icosahedral W@Au12 and Mo@Au12 Molecules
Li, X., Kiran, B., Li, J., Zhai, H., & Wang, L. (2002) · Angewandte Chemie International Edition · doi:10.1002/anie.200290048 · Cited by 357
Castro‐Gómez, F., Salassa, G., Kleij, A. W., & Bo, C. (2013) · Chemistry – A European Journal · doi:10.1002/chem.201203985 · Cited by 339
Metadata
- Authors
- Lenthe, E. V., Baerends, E. J., & Snijders, J. G.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1993-09-15
- Volume
- 99
- Issue
- 6
- Pages
- 4597-4610
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2095374362
- Cited by
- 4,385
- References
- 1
- FWCI
- 7.61
- Type
- journal article
- Language
- en
- Open access
- closed
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- Lenthe, E. V., Baerends, E. J., & Snijders, J. G. (1993). Relativistic regular two-component Hamiltonians. The Journal of Chemical Physics. https://doi.org/10.1063/1.466059
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