Publication

Precision of calculated static polarizabilities: Ga, In and Tl atoms

Borschevsky, A., Zelovich, T., Eliav, E. & Kaldor, U., 20-Feb-2012, In : Chemical Physics. 395, p. 104-107 4 p.

Research output: Contribution to journalArticleAcademicpeer-review

APA

Borschevsky, A., Zelovich, T., Eliav, E., & Kaldor, U. (2012). Precision of calculated static polarizabilities: Ga, In and Tl atoms. Chemical Physics, 395, 104-107. https://doi.org/10.1016/j.chemphys.2011.05.011

Author

Borschevsky, Anastasia ; Zelovich, Tamar ; Eliav, Ephraim ; Kaldor, Uzi. / Precision of calculated static polarizabilities : Ga, In and Tl atoms. In: Chemical Physics. 2012 ; Vol. 395. pp. 104-107.

Harvard

Borschevsky, A, Zelovich, T, Eliav, E & Kaldor, U 2012, 'Precision of calculated static polarizabilities: Ga, In and Tl atoms', Chemical Physics, vol. 395, pp. 104-107. https://doi.org/10.1016/j.chemphys.2011.05.011

Standard

Precision of calculated static polarizabilities : Ga, In and Tl atoms. / Borschevsky, Anastasia; Zelovich, Tamar; Eliav, Ephraim; Kaldor, Uzi.

In: Chemical Physics, Vol. 395, 20.02.2012, p. 104-107.

Research output: Contribution to journalArticleAcademicpeer-review

Vancouver

Borschevsky A, Zelovich T, Eliav E, Kaldor U. Precision of calculated static polarizabilities: Ga, In and Tl atoms. Chemical Physics. 2012 Feb 20;395:104-107. https://doi.org/10.1016/j.chemphys.2011.05.011


BibTeX

@article{9cb94ee5373740ec87d186fddb919c09,
title = "Precision of calculated static polarizabilities: Ga, In and Tl atoms",
abstract = "The static dipole polarizabilities of the group 13 elements Ga, In and Tl in the three P-2(JMJ) substates are calculated by the Fock space coupled cluster method. The ground P-2(1/2) states are also studied by the single reference coupled cluster approach, with triple excitations included perturbatively. Very large basis sets are employed and extended to convergence. The effects of different parameters in the calculation (2-vs. 4-component Hamiltonian, basis sets, coupled cluster expansion) are explored. The effect of the Gaunt interaction, which approximates the lowest order relativistic correction to the two-electron interaction, is also studied. Error bounds are estimated at 3{\%} for the ground states and 5{\%} for the J = 3/2 states. The final recommended values for the ground states are alpha(Ga) = 51.1(1.5) a.u., alpha(In) = 62.0(1.9) a.u., and alpha(Tl) = 52.1(1.6) a.u. The last two are in agreement with the experimental alpha(In) = 69(8) a.u. and alpha(Tl) = 51(7) a.u., and have error bars 4 times smaller. No experimental value is available for Ga, and the present calculations provide the first error bars for this element. (C) 2011 Elsevier B.V. All rights reserved.",
keywords = "Polarizabilities, Ga, In, Tl, Coupled cluster methods, COUPLED-CLUSTER METHOD, GAUSSIAN-BASIS SETS, WAVE-FUNCTIONS",
author = "Anastasia Borschevsky and Tamar Zelovich and Ephraim Eliav and Uzi Kaldor",
year = "2012",
month = "2",
day = "20",
doi = "10.1016/j.chemphys.2011.05.011",
language = "English",
volume = "395",
pages = "104--107",
journal = "Chemical Physics",
issn = "0301-0104",
publisher = "ELSEVIER SCIENCE BV",

}

RIS

TY - JOUR

T1 - Precision of calculated static polarizabilities

T2 - Ga, In and Tl atoms

AU - Borschevsky, Anastasia

AU - Zelovich, Tamar

AU - Eliav, Ephraim

AU - Kaldor, Uzi

PY - 2012/2/20

Y1 - 2012/2/20

N2 - The static dipole polarizabilities of the group 13 elements Ga, In and Tl in the three P-2(JMJ) substates are calculated by the Fock space coupled cluster method. The ground P-2(1/2) states are also studied by the single reference coupled cluster approach, with triple excitations included perturbatively. Very large basis sets are employed and extended to convergence. The effects of different parameters in the calculation (2-vs. 4-component Hamiltonian, basis sets, coupled cluster expansion) are explored. The effect of the Gaunt interaction, which approximates the lowest order relativistic correction to the two-electron interaction, is also studied. Error bounds are estimated at 3% for the ground states and 5% for the J = 3/2 states. The final recommended values for the ground states are alpha(Ga) = 51.1(1.5) a.u., alpha(In) = 62.0(1.9) a.u., and alpha(Tl) = 52.1(1.6) a.u. The last two are in agreement with the experimental alpha(In) = 69(8) a.u. and alpha(Tl) = 51(7) a.u., and have error bars 4 times smaller. No experimental value is available for Ga, and the present calculations provide the first error bars for this element. (C) 2011 Elsevier B.V. All rights reserved.

AB - The static dipole polarizabilities of the group 13 elements Ga, In and Tl in the three P-2(JMJ) substates are calculated by the Fock space coupled cluster method. The ground P-2(1/2) states are also studied by the single reference coupled cluster approach, with triple excitations included perturbatively. Very large basis sets are employed and extended to convergence. The effects of different parameters in the calculation (2-vs. 4-component Hamiltonian, basis sets, coupled cluster expansion) are explored. The effect of the Gaunt interaction, which approximates the lowest order relativistic correction to the two-electron interaction, is also studied. Error bounds are estimated at 3% for the ground states and 5% for the J = 3/2 states. The final recommended values for the ground states are alpha(Ga) = 51.1(1.5) a.u., alpha(In) = 62.0(1.9) a.u., and alpha(Tl) = 52.1(1.6) a.u. The last two are in agreement with the experimental alpha(In) = 69(8) a.u. and alpha(Tl) = 51(7) a.u., and have error bars 4 times smaller. No experimental value is available for Ga, and the present calculations provide the first error bars for this element. (C) 2011 Elsevier B.V. All rights reserved.

KW - Polarizabilities

KW - Ga

KW - In

KW - Tl

KW - Coupled cluster methods

KW - COUPLED-CLUSTER METHOD

KW - GAUSSIAN-BASIS SETS

KW - WAVE-FUNCTIONS

U2 - 10.1016/j.chemphys.2011.05.011

DO - 10.1016/j.chemphys.2011.05.011

M3 - Article

VL - 395

SP - 104

EP - 107

JO - Chemical Physics

JF - Chemical Physics

SN - 0301-0104

ER -

ID: 28590929