Nuclear quadrupole moment of lithium from combined fully numerical and discrete basis-set calculations on LiH

Abstract

The electric field gradients at the nuclei in LiH are calculated by combining fully numerical and discrete basis-set methods. The earlier calculations are shown to contain substantial basis-set truncation errors. The present lithium quadrupole moments are Q( 6Li) = −0.00083 b and Q( 7Li) = −0.0406 b.