Publication

Relativistic coupled cluster calculation of Mossbauer isomer shifts of iodine compounds

Zelovich, T., Borschevsky, A., Eliav, E. & Kaldor, U., 2017, In : Molecular Physics. 115, 1-2, p. 138-143 6 p.

Research output: Contribution to journalArticleAcademicpeer-review

APA

Zelovich, T., Borschevsky, A., Eliav, E., & Kaldor, U. (2017). Relativistic coupled cluster calculation of Mossbauer isomer shifts of iodine compounds. Molecular Physics, 115(1-2), 138-143. https://doi.org/10.1080/00268976.2016.1203036

Author

Zelovich, Tamar ; Borschevsky, Anastasia ; Eliav, Ephraim ; Kaldor, Uzi. / Relativistic coupled cluster calculation of Mossbauer isomer shifts of iodine compounds. In: Molecular Physics. 2017 ; Vol. 115, No. 1-2. pp. 138-143.

Harvard

Zelovich, T, Borschevsky, A, Eliav, E & Kaldor, U 2017, 'Relativistic coupled cluster calculation of Mossbauer isomer shifts of iodine compounds', Molecular Physics, vol. 115, no. 1-2, pp. 138-143. https://doi.org/10.1080/00268976.2016.1203036

Standard

Relativistic coupled cluster calculation of Mossbauer isomer shifts of iodine compounds. / Zelovich, Tamar; Borschevsky, Anastasia; Eliav, Ephraim; Kaldor, Uzi.

In: Molecular Physics, Vol. 115, No. 1-2, 2017, p. 138-143.

Research output: Contribution to journalArticleAcademicpeer-review

Vancouver

Zelovich T, Borschevsky A, Eliav E, Kaldor U. Relativistic coupled cluster calculation of Mossbauer isomer shifts of iodine compounds. Molecular Physics. 2017;115(1-2):138-143. https://doi.org/10.1080/00268976.2016.1203036


BibTeX

@article{43c9ebcc52bb45c1addc878420b2b772,
title = "Relativistic coupled cluster calculation of Mossbauer isomer shifts of iodine compounds",
abstract = "Mossbauer isomer shifts of 129I and127I in the ICl, IBr and I 2 molecules are studied. Filatov's formulation is used, based on calculating the electronic energy change of the two systems involved in the Mossbauer. transition, the source and absorber. The energy difference between the transitions in the two systems determines the shift. The effects of relativity and electron correlation on the shifts are investigated. The exact two-component (X2C) and the four-component relativistic schemes give virtually identical results; the non-relativistic approach yields about 50{\%} of the relativistic shifts. Electron correlation is included by coupled-cluster singles-and-doubles with perturbative triples [CCSD(T)]; it reduces Hartree-Fock shifts by 15{\%}-20{\%}. Basis sets are increased until the isomer shifts converge. The final results, calculated with the converged basis in the framework of the X2C Hamiltonian and CCSD(T) correlation, give an agreement of 10{\%} or better with experimental data.[GRAPHICS]",
keywords = "Mossbauer isomer shifts, relativistic effects, iodine compounds, NUCLEAR-CHARGE DISTRIBUTIONS, AB-INITIO, CALIBRATION, SPECTROSCOPY, I-129, DENSITIES, ATOMS, ICL",
author = "Tamar Zelovich and Anastasia Borschevsky and Ephraim Eliav and Uzi Kaldor",
year = "2017",
doi = "10.1080/00268976.2016.1203036",
language = "English",
volume = "115",
pages = "138--143",
journal = "Molecular Physics",
issn = "0026-8976",
publisher = "Taylor & Francis Ltd",
number = "1-2",

}

RIS

TY - JOUR

T1 - Relativistic coupled cluster calculation of Mossbauer isomer shifts of iodine compounds

AU - Zelovich, Tamar

AU - Borschevsky, Anastasia

AU - Eliav, Ephraim

AU - Kaldor, Uzi

PY - 2017

Y1 - 2017

N2 - Mossbauer isomer shifts of 129I and127I in the ICl, IBr and I 2 molecules are studied. Filatov's formulation is used, based on calculating the electronic energy change of the two systems involved in the Mossbauer. transition, the source and absorber. The energy difference between the transitions in the two systems determines the shift. The effects of relativity and electron correlation on the shifts are investigated. The exact two-component (X2C) and the four-component relativistic schemes give virtually identical results; the non-relativistic approach yields about 50% of the relativistic shifts. Electron correlation is included by coupled-cluster singles-and-doubles with perturbative triples [CCSD(T)]; it reduces Hartree-Fock shifts by 15%-20%. Basis sets are increased until the isomer shifts converge. The final results, calculated with the converged basis in the framework of the X2C Hamiltonian and CCSD(T) correlation, give an agreement of 10% or better with experimental data.[GRAPHICS]

AB - Mossbauer isomer shifts of 129I and127I in the ICl, IBr and I 2 molecules are studied. Filatov's formulation is used, based on calculating the electronic energy change of the two systems involved in the Mossbauer. transition, the source and absorber. The energy difference between the transitions in the two systems determines the shift. The effects of relativity and electron correlation on the shifts are investigated. The exact two-component (X2C) and the four-component relativistic schemes give virtually identical results; the non-relativistic approach yields about 50% of the relativistic shifts. Electron correlation is included by coupled-cluster singles-and-doubles with perturbative triples [CCSD(T)]; it reduces Hartree-Fock shifts by 15%-20%. Basis sets are increased until the isomer shifts converge. The final results, calculated with the converged basis in the framework of the X2C Hamiltonian and CCSD(T) correlation, give an agreement of 10% or better with experimental data.[GRAPHICS]

KW - Mossbauer isomer shifts

KW - relativistic effects

KW - iodine compounds

KW - NUCLEAR-CHARGE DISTRIBUTIONS

KW - AB-INITIO

KW - CALIBRATION

KW - SPECTROSCOPY

KW - I-129

KW - DENSITIES

KW - ATOMS

KW - ICL

U2 - 10.1080/00268976.2016.1203036

DO - 10.1080/00268976.2016.1203036

M3 - Article

VL - 115

SP - 138

EP - 143

JO - Molecular Physics

JF - Molecular Physics

SN - 0026-8976

IS - 1-2

ER -

ID: 100376472