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The prediction of the nuclear quadrupole splitting of Sn-119 Mossbauer spectroscopy data by scalar relativistic DFT calculations

Krogh, Jesper Wisborg LU ; Barone, G and Lindh, Roland LU (2006) In Chemistry: A European Journal 12(19). p.5116-5121
Abstract
The electric field gradient components for the tin nucleus of 34 tin compounds of experimentally known structures and Sn-119 Mossbauer spectroscopy parameters were computed at the scalar relativistic density functional theory level of approximation. The theoretical values of the electric field gradient components were used to determine a quantity, V, which is proportional to the nuclear quadrupole splitting parameter (Delta E). In a subsequent linear regression analysis the effective nuclear quadrupole moment, Q, was evaluated. The value of (11.9 +/- 0.1) fm(2) is a significant improvement over the non-relativistic result of (15.2 +/- 4.4) fm(2) and is in agreement with the experimental value of (10.9 +/- 0.8) fm(2). The average mean... (More)
The electric field gradient components for the tin nucleus of 34 tin compounds of experimentally known structures and Sn-119 Mossbauer spectroscopy parameters were computed at the scalar relativistic density functional theory level of approximation. The theoretical values of the electric field gradient components were used to determine a quantity, V, which is proportional to the nuclear quadrupole splitting parameter (Delta E). In a subsequent linear regression analysis the effective nuclear quadrupole moment, Q, was evaluated. The value of (11.9 +/- 0.1) fm(2) is a significant improvement over the non-relativistic result of (15.2 +/- 4.4) fm(2) and is in agreement with the experimental value of (10.9 +/- 0.8) fm(2). The average mean square error Delta E-calcd-Delta E-exptl = +/- 0.3 mm s(-1) is a factor of two smaller than in the non-relativistic case. Thus, the approach has a quality which provides accurate support for the structure interpretation by Sn-119 spectroscopy. It was noted that geometry optimization at the relativistic level does not significantly increase the quality of the results compared with non-relativistic optimized structures. The accuracy in the approach called on us to consider the singlet-triplet state nature of the electronic structure of one of the investigated compounds. (Less)
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author
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organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
quadrupole splitting, tin, nuclear, density functional calculations, Moessbauer spectroscopy
in
Chemistry: A European Journal
volume
12
issue
19
pages
5116 - 5121
publisher
Wiley-VCH Verlag
external identifiers
  • wos:000238723200017
  • scopus:33745685971
ISSN
1521-3765
DOI
10.1002/chem.200501352
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), Chemical Physics (S) (011001060)
id
38435e22-48f2-4d3d-90bc-78bdbd4488af (old id 404601)
date added to LUP
2016-04-01 17:06:08
date last changed
2021-02-17 03:52:46
@article{38435e22-48f2-4d3d-90bc-78bdbd4488af,
  abstract     = {The electric field gradient components for the tin nucleus of 34 tin compounds of experimentally known structures and Sn-119 Mossbauer spectroscopy parameters were computed at the scalar relativistic density functional theory level of approximation. The theoretical values of the electric field gradient components were used to determine a quantity, V, which is proportional to the nuclear quadrupole splitting parameter (Delta E). In a subsequent linear regression analysis the effective nuclear quadrupole moment, Q, was evaluated. The value of (11.9 +/- 0.1) fm(2) is a significant improvement over the non-relativistic result of (15.2 +/- 4.4) fm(2) and is in agreement with the experimental value of (10.9 +/- 0.8) fm(2). The average mean square error Delta E-calcd-Delta E-exptl = +/- 0.3 mm s(-1) is a factor of two smaller than in the non-relativistic case. Thus, the approach has a quality which provides accurate support for the structure interpretation by Sn-119 spectroscopy. It was noted that geometry optimization at the relativistic level does not significantly increase the quality of the results compared with non-relativistic optimized structures. The accuracy in the approach called on us to consider the singlet-triplet state nature of the electronic structure of one of the investigated compounds.},
  author       = {Krogh, Jesper Wisborg and Barone, G and Lindh, Roland},
  issn         = {1521-3765},
  language     = {eng},
  number       = {19},
  pages        = {5116--5121},
  publisher    = {Wiley-VCH Verlag},
  series       = {Chemistry: A European Journal},
  title        = {The prediction of the nuclear quadrupole splitting of Sn-119 Mossbauer spectroscopy data by scalar relativistic DFT calculations},
  url          = {http://dx.doi.org/10.1002/chem.200501352},
  doi          = {10.1002/chem.200501352},
  volume       = {12},
  year         = {2006},
}