DOI: 10.1063/1.466059. Relativistic regular two-component Hamiltonians

Relativistic regular two-component Hamiltonians

10.1063/1.466059

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

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.

Bibliography

Lenthe, E. van, Baerends, E. J., & Snijders, J. G. (1993). Relativistic regular two-component Hamiltonians. The Journal of Chemical Physics, 99(6), 4597â4610.

Authors 3

E. van Lenthe (first)
E. J. Baerends (additional)
J. G. Snijders (additional)

References 34 Referenced 3,999

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:22 a.m.)
Deposited	1 year, 6 months ago (Feb. 6, 2024, 8:52 a.m.)
Indexed	1 day, 3 hours ago (Sept. 3, 2025, 6:05 a.m.)
Issued	31 years, 11 months ago (Sept. 15, 1993)
Published	31 years, 11 months ago (Sept. 15, 1993)
Published Print	31 years, 11 months ago (Sept. 15, 1993)

Funders 0

None

BibTeX

@article{Lenthe_1993, title={Relativistic regular two-component Hamiltonians}, volume={99}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.466059}, DOI={10.1063/1.466059}, number={6}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Lenthe, E. van and Baerends, E. J. and Snijders, J. G.}, year={1993}, month=sep, pages={4597–4610} }

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