Zero-field splitting in nickel(II) complexes: A comparison of DFT and multi-configurational wavefunction calculations
The zero-field splitting (ZFS) is an important quantity in the electron spin Hamiltonian for S = 1 or higher. We report calculations of the ZFS in some six- and five-coordinated nickel(II) complexes (S = 1), using different levels of theory within the framework of the ORCA program package [F. Neese,...
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craippubl:10.1063/1.4790167 2024-02-11T10:07:42+01:00 Zero-field splitting in nickel(II) complexes: A comparison of DFT and multi-configurational wavefunction calculations Kubica, A. Kowalewski, J. Kruk, D. Odelius, M. 2013 http://dx.doi.org/10.1063/1.4790167 https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/1.4790167/14750261/064304_1_online.pdf en eng AIP Publishing The Journal of Chemical Physics volume 138, issue 6 ISSN 0021-9606 1089-7690 Physical and Theoretical Chemistry General Physics and Astronomy journal-article 2013 craippubl https://doi.org/10.1063/1.4790167 2024-01-26T09:41:38Z The zero-field splitting (ZFS) is an important quantity in the electron spin Hamiltonian for S = 1 or higher. We report calculations of the ZFS in some six- and five-coordinated nickel(II) complexes (S = 1), using different levels of theory within the framework of the ORCA program package [F. Neese, Wiley Interdiscip. Rev.: Comput. Mol. Sci. 2, 73 (2012)]10.1002/wcms.81. We compare the high-end ab initio calculations (complete active space self-consistent field and n-electron valence state perturbation theory), making use of both the second-order perturbation theory and the quasi-degenerate perturbation approach, with density functional theory (DFT) methods using different functionals. The pattern of results obtained at the ab initio levels is quite consistent and in reasonable agreement with experimental data. The DFT methods used to calculate the ZFS give very strongly functional-dependent results and do not seem to function well for our systems. Article in Journal/Newspaper Orca AIP Publishing The Journal of Chemical Physics 138 6 |
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English |
topic |
Physical and Theoretical Chemistry General Physics and Astronomy |
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Physical and Theoretical Chemistry General Physics and Astronomy Kubica, A. Kowalewski, J. Kruk, D. Odelius, M. Zero-field splitting in nickel(II) complexes: A comparison of DFT and multi-configurational wavefunction calculations |
topic_facet |
Physical and Theoretical Chemistry General Physics and Astronomy |
description |
The zero-field splitting (ZFS) is an important quantity in the electron spin Hamiltonian for S = 1 or higher. We report calculations of the ZFS in some six- and five-coordinated nickel(II) complexes (S = 1), using different levels of theory within the framework of the ORCA program package [F. Neese, Wiley Interdiscip. Rev.: Comput. Mol. Sci. 2, 73 (2012)]10.1002/wcms.81. We compare the high-end ab initio calculations (complete active space self-consistent field and n-electron valence state perturbation theory), making use of both the second-order perturbation theory and the quasi-degenerate perturbation approach, with density functional theory (DFT) methods using different functionals. The pattern of results obtained at the ab initio levels is quite consistent and in reasonable agreement with experimental data. The DFT methods used to calculate the ZFS give very strongly functional-dependent results and do not seem to function well for our systems. |
format |
Article in Journal/Newspaper |
author |
Kubica, A. Kowalewski, J. Kruk, D. Odelius, M. |
author_facet |
Kubica, A. Kowalewski, J. Kruk, D. Odelius, M. |
author_sort |
Kubica, A. |
title |
Zero-field splitting in nickel(II) complexes: A comparison of DFT and multi-configurational wavefunction calculations |
title_short |
Zero-field splitting in nickel(II) complexes: A comparison of DFT and multi-configurational wavefunction calculations |
title_full |
Zero-field splitting in nickel(II) complexes: A comparison of DFT and multi-configurational wavefunction calculations |
title_fullStr |
Zero-field splitting in nickel(II) complexes: A comparison of DFT and multi-configurational wavefunction calculations |
title_full_unstemmed |
Zero-field splitting in nickel(II) complexes: A comparison of DFT and multi-configurational wavefunction calculations |
title_sort |
zero-field splitting in nickel(ii) complexes: a comparison of dft and multi-configurational wavefunction calculations |
publisher |
AIP Publishing |
publishDate |
2013 |
url |
http://dx.doi.org/10.1063/1.4790167 https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/1.4790167/14750261/064304_1_online.pdf |
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Orca |
genre_facet |
Orca |
op_source |
The Journal of Chemical Physics volume 138, issue 6 ISSN 0021-9606 1089-7690 |
op_doi |
https://doi.org/10.1063/1.4790167 |
container_title |
The Journal of Chemical Physics |
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138 |
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6 |
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1790606382684176384 |