DOI: 10.1063/1.478813. Geometry optimizations in the zero order regular approximation for relativistic effects

Geometry optimizations in the zero order regular approximation for relativistic effects

10.1063/1.478813

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Analytical expressions are derived for the evaluation of energy gradients in the zeroth order regular approximation (ZORA) to the Dirac equation. The electrostatic shift approximation is used to avoid gauge dependence problems. Comparison is made to the quasirelativistic Pauli method, the limitations of which are highlighted. The structures and first metal-carbonyl bond dissociation energies for the transition metal complexes W(CO)6, Os(CO)5, and Pt(CO)4 are calculated, and basis set effects are investigated.

Bibliography

van Lenthe, E., Ehlers, A., & Baerends, E.-J. (1999). Geometry optimizations in the zero order regular approximation for relativistic effects. The Journal of Chemical Physics, 110(18), 8943â8953.

Authors 3

Erik van Lenthe (first)
Andreas Ehlers (additional)
Evert-Jan Baerends (additional)

References 40 Referenced 2,257

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:17 a.m.)
Deposited	1 year, 6 months ago (Feb. 7, 2024, 9:36 a.m.)
Indexed	4 days, 19 hours ago (Sept. 2, 2025, 6:35 a.m.)
Issued	26 years, 3 months ago (May 8, 1999)
Published	26 years, 3 months ago (May 8, 1999)
Published Print	26 years, 3 months ago (May 8, 1999)

Funders 0

None

BibTeX

@article{van_Lenthe_1999, title={Geometry optimizations in the zero order regular approximation for relativistic effects}, volume={110}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.478813}, DOI={10.1063/1.478813}, number={18}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={van Lenthe, Erik and Ehlers, Andreas and Baerends, Evert-Jan}, year={1999}, month=may, pages={8943–8953} }

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