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Nuclear quadrupole moment of La139 from relativistic electronic structure calculations of the electric field gradients in LaF, LaCl, LaBr, and LaI

Christoph R. Jacob, Lucas Visscher, Christian Thierfelder, Peter Schwerdtfeger
2007 Journal of Chemical Physics  
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 139 La. 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 et al. ͓J. Mol. Spectrosc. 218, 169 ͑2003͔͒. The resulting nuclear quadrupole moment for 139 La ͑0.200± 0.006 barn͒ is in excellent agreement
more » ... llent agreement with earlier work using atomic hyperfine spectroscopy ͓0.20͑1͒ barn͔. Recently, Rubinoff et al. measured the pure rotational spectra of the lanthanum monohalides from LaF to LaI, 21 which gave the corresponding NQCCs for 139 La to relatively high precision. We mention that the diatomic lanthanum monohalides are well characterized. 21-25 We therefore decided to perform accurate relativistic coupled cluster calculations for the electric field gradient of LaF, LaCl, LaBr, and LaI. II. METHODS AND COMPUTATIONAL DETAILS All molecular calculations have been carried out for the 1 ⌺ + ground state 26 of LaX ͑X = F, Cl, Br, and I͒ at the experimentally determined equilibrium bond distance, 21 i.e., a͒ Electronic
doi:10.1063/1.2787000 pmid:18052423 fatcat:lqraac5n7rcetfo2frcfu63ium