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Density functional calculations of molecular g-tensors in the zero-order regular approximation for relativistic effects
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.
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Citations
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
A Chemist's Guide to Density Functional Theory
Koch, W., & Holthausen, M. C. (2001) · Wiley eBooks · doi:10.1002/3527600043 · Cited by 4,880
Neese, F. (2003) · The Journal of Chemical Physics · doi:10.1063/1.1540619 · Cited by 384
The Douglas–Kroll–Hess Approach
Nakajima, T., & Hirao, K. (2012) · Chemical Reviews · doi:10.1021/cr200040s · Cited by 283
Metadata
- Authors
- van Lenthe, E., Wormer, P. E. S., & van der Avoird, A.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1997-08-15
- Volume
- 107
- Issue
- 7
- Pages
- 2488-2498
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1979791721
- Cited by
- 298
- References
- 0
- FWCI
- 3.76
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Density functional calculations of molecular g-tensors in the zero-order regular approximation for relativistic effects. https://app.cochat.ai/papers/10.1063/1.474590
- The paper
- 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. https://doi.org/10.1063/1.474590
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