Cargando…
Hyperfine Structure Constants on the Relativistic Coupled Cluster Level with Associated Uncertainties
[Image: see text] Accurate predictions of hyperfine structure (HFS) constants are important in many areas of chemistry and physics, from the determination of nuclear electric and magnetic moments to benchmarking of new theoretical methods. We present a detailed investigation of the performance of th...
Autores principales: | Haase, Pi A. B., Eliav, Ephraim, Iliaš, Miroslav, Borschevsky, Anastasia |
---|---|
Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical
Society
2020
|
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7184561/ https://www.ncbi.nlm.nih.gov/pubmed/32202783 http://dx.doi.org/10.1021/acs.jpca.0c00877 |
Ejemplares similares
-
Relativistic DFT Calculations of Hyperfine Coupling Constants in 5d Hexafluorido Complexes: [ReF(6)](2−) and [IrF(6)](2−)
por: Haase, Pi A. B., et al.
Publicado: (2017) -
Gauging the importance of structural parameters for hyperfine coupling constants in organic radicals
por: Szczuka, Conrad, et al.
Publicado: (2023) -
Hyperfine Structure Constants for Diatomic Molecules
por: Tupitsyn, I., et al.
Publicado: (1998) -
Hyperion: A New Computational Tool for Relativistic
Ab Initio Hyperfine Coupling
por: Birnoschi, Letitia, et al.
Publicado: (2022) -
Comparison of Density Functional and Correlated Wave Function Methods for the Prediction of Cu(II) Hyperfine Coupling Constants
por: Gómez‐Piñeiro, Rogelio J., et al.
Publicado: (2020)