Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 114, Issue 23, Pages 10389-10395Publisher
AMER INST PHYSICS
DOI: 10.1063/1.1374576
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In this work we investigate different approaches for calculating electric field gradients in order to provide accurate theoretical values for the nuclear quadrupole moments (NQM) for aluminum and gallium. Electron correlation is included in a fully four-component framework at the CCSD(T) level. The resulting NQM for Al-27 (146.0 +/- 0.4 mb) is in good agreement with earlier work, while the value for Ga-69 (171 +/- 2 mb) is higher than: suggested on basis of previous molecular calculations. (C) 2001 American Institute of Physics.
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