The prediction of the nuclear quadrupole splitting of Sn-119 Mossbauer spectroscopy data by scalar relativistic DFT calculations
(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)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/404601
- author
- Krogh, Jesper Wisborg LU ; Barone, G and Lindh, Roland LU
- organization
- publishing date
- 2006
- 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-Blackwell
- 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
- 2023-01-05 05:12:54
@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}},
keywords = {{quadrupole splitting; tin; nuclear; density functional calculations; Moessbauer spectroscopy}},
language = {{eng}},
number = {{19}},
pages = {{5116--5121}},
publisher = {{Wiley-Blackwell}},
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}},
}