Journal
CHEMICAL PHYSICS LETTERS
Volume 544, Issue -, Pages 13-16Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2012.07.002
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Funding
- FAPESP (Brazilian agency)
- CNPq
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The molecular method is used to obtain nuclear electric quadrupole moment (NQM) values for hafnium through electric field gradients (EFGs) at this nucleus in HfO and HfS. Dirac-Coulomb calculations with the Coupled Cluster approach, DC-CCSD (T) and DC-CCSD-T, were carried out to achieve the most accurate estimates of these EFGs. Higher order corrections are also added. Hence, the most reliable values for 177Hf and 179Hf determined here are 3319(33) and 3750(37) mbarn, respectively, in nice accordance with the best currently accepted NQMs for this element. (C) 2012 Elsevier B.V. All rights reserved.
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