The nuclear electric quadrupole moment of lutetium from the molecular method

R.L.A. Haiduke; A.M. Silva; L. Visscher

doi:10.1016/j.cplett.2007.07.061

The nuclear electric quadrupole moment of lutetium from the molecular method

R.L.A. Haiduke, A.M. Silva, L. Visscher

Research output: Contribution to Journal › Article › Academic › peer-review

Abstract

The electric nuclear quadrupole moment (NQM) of lutetium was determined by means of the molecular method. This method combines accurate calculations of electric field gradients (EFGs) at the nucleus with experimental values of nuclear quadrupole coupling constants (NQCCs). Relativistic Dirac-Coulomb coupled cluster calculations were performed to obtain the EFGs at lutetium in LuF and LuCl. These values were supplemented by a Gaunt interaction correction and a correction for the effect of truncating the active space on the electron correlation energy. Our results indicate that the NQMs of

Original language	English
Pages (from-to)	95-98
Journal	Chemical Physics Letters
Volume	445
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2007.07.061
Publication status	Published - 2007

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10.1016/j.cplett.2007.07.061

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abstract = "The electric nuclear quadrupole moment (NQM) of lutetium was determined by means of the molecular method. This method combines accurate calculations of electric field gradients (EFGs) at the nucleus with experimental values of nuclear quadrupole coupling constants (NQCCs). Relativistic Dirac-Coulomb coupled cluster calculations were performed to obtain the EFGs at lutetium in LuF and LuCl. These values were supplemented by a Gaunt interaction correction and a correction for the effect of truncating the active space on the electron correlation energy. Our results indicate that the NQMs of",

author = "R.L.A. Haiduke and A.M. Silva and L. Visscher",

year = "2007",

doi = "10.1016/j.cplett.2007.07.061",

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journal = "Chemical Physics Letters",

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AU - Haiduke, R.L.A.

AU - Silva, A.M.

AU - Visscher, L.

PY - 2007

Y1 - 2007

N2 - The electric nuclear quadrupole moment (NQM) of lutetium was determined by means of the molecular method. This method combines accurate calculations of electric field gradients (EFGs) at the nucleus with experimental values of nuclear quadrupole coupling constants (NQCCs). Relativistic Dirac-Coulomb coupled cluster calculations were performed to obtain the EFGs at lutetium in LuF and LuCl. These values were supplemented by a Gaunt interaction correction and a correction for the effect of truncating the active space on the electron correlation energy. Our results indicate that the NQMs of

AB - The electric nuclear quadrupole moment (NQM) of lutetium was determined by means of the molecular method. This method combines accurate calculations of electric field gradients (EFGs) at the nucleus with experimental values of nuclear quadrupole coupling constants (NQCCs). Relativistic Dirac-Coulomb coupled cluster calculations were performed to obtain the EFGs at lutetium in LuF and LuCl. These values were supplemented by a Gaunt interaction correction and a correction for the effect of truncating the active space on the electron correlation energy. Our results indicate that the NQMs of

U2 - 10.1016/j.cplett.2007.07.061

DO - 10.1016/j.cplett.2007.07.061

M3 - Article

SN - 0009-2614

VL - 445

SP - 95

EP - 98

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4-6

ER -

The nuclear electric quadrupole moment of lutetium from the molecular method

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