Calculation of EPR g tensors for transition-metal complexes based on multiconfigurational perturbation theory (CASPT2)
(2007) In ChemPhysChem 8(12). p.1803-1815- Abstract
- The computation of the electronic g tensor by two multireference methods is presented and applied to a selection of molecules including CN, BO, AIO, GaO, InO, ZnH, ZnF, O-2, H2O+, O-3(-), and H2CO+ (group A) as well as TiF3, CuCl42-, Cu(NH3)(4)(2+) and a series of d(1)-MOX4n- compounds, with M = V Cr, Mo, Tc, W, Re and X = F Cl, Br (group B). Two approaches are considered, namely, one in which spin-orbit coupling and the Zeeman effect are included using second-order perturbation theory and another one in which the Zeeman effect is added through first-order degenerate perturbation theory within the ground-state Kramers doublet. The two methods have been implemented into the MOLCAS quantum chemistry software package. The results obtained for... (More)
- The computation of the electronic g tensor by two multireference methods is presented and applied to a selection of molecules including CN, BO, AIO, GaO, InO, ZnH, ZnF, O-2, H2O+, O-3(-), and H2CO+ (group A) as well as TiF3, CuCl42-, Cu(NH3)(4)(2+) and a series of d(1)-MOX4n- compounds, with M = V Cr, Mo, Tc, W, Re and X = F Cl, Br (group B). Two approaches are considered, namely, one in which spin-orbit coupling and the Zeeman effect are included using second-order perturbation theory and another one in which the Zeeman effect is added through first-order degenerate perturbation theory within the ground-state Kramers doublet. The two methods have been implemented into the MOLCAS quantum chemistry software package. The results obtained for the molecules in group A are in good agreement with experiment and with previously reported calculated g values. The results for the molecules in group B vary. While the g values for the d(1) systems are superior to previous theoretical results, those obtained for the d(9) systems are too large compared to the experimental values. (Less)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/656686
- author
- Vancoillie, Steven ; Malmqvist, Per-Åke LU and Pierloot, Kristine
- organization
- publishing date
- 2007
- type
- Contribution to journal
- publication status
- published
- subject
- keywords
- EPR, electronic structure, ab initio calculations, computer chemistry, transition metals, spectroscopy
- in
- ChemPhysChem
- volume
- 8
- issue
- 12
- pages
- 1803 - 1815
- publisher
- John Wiley & Sons Inc.
- external identifiers
-
- wos:000249602300011
- scopus:34548433333
- ISSN
- 1439-7641
- DOI
- 10.1002/cphc.200700128
- language
- English
- LU publication?
- yes
- additional info
- The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
- id
- 91b5a60c-0d56-4099-b3b6-58fd57636214 (old id 656686)
- date added to LUP
- 2016-04-01 12:05:43
- date last changed
- 2023-01-03 03:46:28
@article{91b5a60c-0d56-4099-b3b6-58fd57636214, abstract = {{The computation of the electronic g tensor by two multireference methods is presented and applied to a selection of molecules including CN, BO, AIO, GaO, InO, ZnH, ZnF, O-2, H2O+, O-3(-), and H2CO+ (group A) as well as TiF3, CuCl42-, Cu(NH3)(4)(2+) and a series of d(1)-MOX4n- compounds, with M = V Cr, Mo, Tc, W, Re and X = F Cl, Br (group B). Two approaches are considered, namely, one in which spin-orbit coupling and the Zeeman effect are included using second-order perturbation theory and another one in which the Zeeman effect is added through first-order degenerate perturbation theory within the ground-state Kramers doublet. The two methods have been implemented into the MOLCAS quantum chemistry software package. The results obtained for the molecules in group A are in good agreement with experiment and with previously reported calculated g values. The results for the molecules in group B vary. While the g values for the d(1) systems are superior to previous theoretical results, those obtained for the d(9) systems are too large compared to the experimental values.}}, author = {{Vancoillie, Steven and Malmqvist, Per-Åke and Pierloot, Kristine}}, issn = {{1439-7641}}, keywords = {{EPR; electronic structure; ab initio calculations; computer chemistry; transition metals; spectroscopy}}, language = {{eng}}, number = {{12}}, pages = {{1803--1815}}, publisher = {{John Wiley & Sons Inc.}}, series = {{ChemPhysChem}}, title = {{Calculation of EPR g tensors for transition-metal complexes based on multiconfigurational perturbation theory (CASPT2)}}, url = {{http://dx.doi.org/10.1002/cphc.200700128}}, doi = {{10.1002/cphc.200700128}}, volume = {{8}}, year = {{2007}}, }