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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Stockholms universitet, Institutionen för material- och miljökemi (MMK)
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ftstockholmuniv:oai:DiVA.org:su-87610 2023-05-15T17:53:47+02:00 Zero-field splitting in nickel(II) complexes : A comparison of DFT and multi-configurational wavefunction calculations Kubica, A. Kowalewski, Jozef Kruk, D. Odelius, Michel 2013 application/pdf http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-87610 https://doi.org/10.1063/1.4790167 eng eng Stockholms universitet, Institutionen för material- och miljökemi (MMK) Stockholms universitet, Fysikum Journal of Chemical Physics, 0021-9606, 2013, 138:6, s. 064304- orcid:0000-0002-7023-2486 http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-87610 doi:10.1063/1.4790167 ISI:000315054400018 Scopus 2-s2.0-84874239744 info:eu-repo/semantics/openAccess Physical Sciences Fysik Chemical Sciences Kemi Article in journal info:eu-repo/semantics/article text 2013 ftstockholmuniv https://doi.org/10.1063/1.4790167 2023-02-23T21:44:11Z 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 Stockholm University: Publications (DiVA) The Journal of Chemical Physics 138 6 064304 |
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Stockholm University: Publications (DiVA) |
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ftstockholmuniv |
language |
English |
topic |
Physical Sciences Fysik Chemical Sciences Kemi |
spellingShingle |
Physical Sciences Fysik Chemical Sciences Kemi Kubica, A. Kowalewski, Jozef Kruk, D. Odelius, Michel Zero-field splitting in nickel(II) complexes : A comparison of DFT and multi-configurational wavefunction calculations |
topic_facet |
Physical Sciences Fysik Chemical Sciences Kemi |
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, Jozef Kruk, D. Odelius, Michel |
author_facet |
Kubica, A. Kowalewski, Jozef Kruk, D. Odelius, Michel |
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 |
Stockholms universitet, Institutionen för material- och miljökemi (MMK) |
publishDate |
2013 |
url |
http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-87610 https://doi.org/10.1063/1.4790167 |
genre |
Orca |
genre_facet |
Orca |
op_relation |
Journal of Chemical Physics, 0021-9606, 2013, 138:6, s. 064304- orcid:0000-0002-7023-2486 http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-87610 doi:10.1063/1.4790167 ISI:000315054400018 Scopus 2-s2.0-84874239744 |
op_rights |
info:eu-repo/semantics/openAccess |
op_doi |
https://doi.org/10.1063/1.4790167 |
container_title |
The Journal of Chemical Physics |
container_volume |
138 |
container_issue |
6 |
container_start_page |
064304 |
_version_ |
1766161482081370112 |