DOI: 10.1063/1.474590. Density functional calculations of molecular g-tensors in the zero-order regular approximation for relativistic effects

Density functional calculations of molecular g-tensors in the zero-order regular approximation for relativistic effects

10.1063/1.474590

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A method has been developed for the calculation of the g-tensor of Kramers doublet open shell molecules, which uses the spinor of the unpaired electron of the paramagnetic molecule, obtained from a density functional calculation. Spin–orbit coupling is taken into account variationally using the zeroth-order regular approximation (ZORA) to the Dirac equation. The problem of gauge dependence is solved by using gauge including atomic orbitals (GIAO’s). The method gives fair agreement with experimental values for the g values of some small test molecules NO2, HCO, and TiF3.

Bibliography

van Lenthe, E., Wormer, P. E. S., & van der Avoird, A. (1997). Density functional calculations of molecular g-tensors in the zero-order regular approximation for relativistic effects. The Journal of Chemical Physics, 107(7), 2488â2498.

Authors 3

Erik van Lenthe (first)
Paul E. S. Wormer (additional)
Ad van der Avoird (additional)

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:29 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 1:03 p.m.)
Indexed	1 month, 3 weeks ago (July 8, 2025, 3:44 a.m.)
Issued	28 years ago (Aug. 15, 1997)
Published	28 years ago (Aug. 15, 1997)
Published Print	28 years ago (Aug. 15, 1997)

Funders 0

None

BibTeX

@article{van_Lenthe_1997, title={Density functional calculations of molecular g-tensors in the zero-order regular approximation for relativistic effects}, volume={107}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.474590}, DOI={10.1063/1.474590}, number={7}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={van Lenthe, Erik and Wormer, Paul E. S. and van der Avoird, Ad}, year={1997}, month=aug, pages={2488–2498} }

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