Abstract
Large basis-set calculations are performed for electric-field gradients in HCl, HBr, and HI at the correlated level of approximation and including the relativistic contribution. It is found that even in the case of HCl the relativistic correction to the electric-field gradient at the Cl nucleus is not completely negligible. For HBr and HI, its contribution to the halogen-atom electric-field gradient becomes larger than the corresponding electron-correlation corrections. The calculated values of the electric-field gradient at the halogen nuclei are used to determine the standard “molecular” values of nuclear quadrupole moments for Cl, Br, and I. The results for 35Cl (−8.2 e fm 2) and 79Br(30.5 e fm 2) are among the best available values of the corresponding nuclear quadrupole moments. For the 127I the estimated value of its quadrupole moment is −71.8 e fm 2.
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