, Nuclear quadrupole moment of 139La from relativistic electronic structure calculations of the electric field gradients in LaF, LaCl, LaBr and LaI

C.R. Jacob, L. Visscher, C. Thierfelder, P. Schwerdtfeger

Research output: Contribution to JournalArticleAcademicpeer-review

Abstract

Relativistic coupled cluster theory is used to determine accurate electric field gradients in order to provide a theoretical value for the nuclear quadrupole moment of La139. Here we used the diatomic lanthanum monohalides LaF, LaCl, LaBr, and LaI as accurate nuclear quadrupole coupling constants are available from rotational spectroscopy by Rubinoff [J. Mol. Spectrosc. 218, 169 (2003)]. The resulting nuclear quadrupole moment for La139 (0.200±0.006 barn) is in excellent agreement with earlier work using atomic hyperfine spectroscopy [0.20 (1) barn]. © 2007 American Institute of Physics.
Original languageEnglish
Pages (from-to)204303
Number of pages7
JournalJournal of Chemical Physics
Volume127
Issue number20
DOIs
Publication statusPublished - 2007

Fingerprint

Lanthanum
Atomic spectroscopy
Electronic structure
Physics
quadrupoles
Electric fields
Spectroscopy
electronic structure
moments
gradients
electric fields
lanthanum
spectroscopy
physics

Cite this

@article{e4addf9026124984b275de28db9369d6,
title = ", Nuclear quadrupole moment of 139La from relativistic electronic structure calculations of the electric field gradients in LaF, LaCl, LaBr and LaI",
abstract = "Relativistic coupled cluster theory is used to determine accurate electric field gradients in order to provide a theoretical value for the nuclear quadrupole moment of La139. Here we used the diatomic lanthanum monohalides LaF, LaCl, LaBr, and LaI as accurate nuclear quadrupole coupling constants are available from rotational spectroscopy by Rubinoff [J. Mol. Spectrosc. 218, 169 (2003)]. The resulting nuclear quadrupole moment for La139 (0.200±0.006 barn) is in excellent agreement with earlier work using atomic hyperfine spectroscopy [0.20 (1) barn]. {\circledC} 2007 American Institute of Physics.",
author = "C.R. Jacob and L. Visscher and C. Thierfelder and P. Schwerdtfeger",
year = "2007",
doi = "10.1063/1.2787000",
language = "English",
volume = "127",
pages = "204303",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "20",

}

, Nuclear quadrupole moment of 139La from relativistic electronic structure calculations of the electric field gradients in LaF, LaCl, LaBr and LaI. / Jacob, C.R.; Visscher, L.; Thierfelder, C.; Schwerdtfeger, P.

In: Journal of Chemical Physics, Vol. 127, No. 20, 2007, p. 204303.

Research output: Contribution to JournalArticleAcademicpeer-review

TY - JOUR

T1 - , Nuclear quadrupole moment of 139La from relativistic electronic structure calculations of the electric field gradients in LaF, LaCl, LaBr and LaI

AU - Jacob, C.R.

AU - Visscher, L.

AU - Thierfelder, C.

AU - Schwerdtfeger, P.

PY - 2007

Y1 - 2007

N2 - Relativistic coupled cluster theory is used to determine accurate electric field gradients in order to provide a theoretical value for the nuclear quadrupole moment of La139. Here we used the diatomic lanthanum monohalides LaF, LaCl, LaBr, and LaI as accurate nuclear quadrupole coupling constants are available from rotational spectroscopy by Rubinoff [J. Mol. Spectrosc. 218, 169 (2003)]. The resulting nuclear quadrupole moment for La139 (0.200±0.006 barn) is in excellent agreement with earlier work using atomic hyperfine spectroscopy [0.20 (1) barn]. © 2007 American Institute of Physics.

AB - Relativistic coupled cluster theory is used to determine accurate electric field gradients in order to provide a theoretical value for the nuclear quadrupole moment of La139. Here we used the diatomic lanthanum monohalides LaF, LaCl, LaBr, and LaI as accurate nuclear quadrupole coupling constants are available from rotational spectroscopy by Rubinoff [J. Mol. Spectrosc. 218, 169 (2003)]. The resulting nuclear quadrupole moment for La139 (0.200±0.006 barn) is in excellent agreement with earlier work using atomic hyperfine spectroscopy [0.20 (1) barn]. © 2007 American Institute of Physics.

U2 - 10.1063/1.2787000

DO - 10.1063/1.2787000

M3 - Article

VL - 127

SP - 204303

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 20

ER -