State-of-the-art ab initio calculations of the molecular electric quadrupole moments of hydrogen fluoride

Abstract

Highly accurate values of the molecular electric quadrupole moment ( Θ) referring to the centre-of-mass of hydrogen fluoride have been determined by means of sophisticated ab initio methods. Our best equilibrium result – obtained as the full configuration interaction basis-set limit value augmented with a semi-relativistic correction – is Θ e=(1.7121±0.0006) a.u. = (7.681±0.003)×10 −40 C m 2 . The corresponding rovibrationally corrected quadrupole moment Θ v=0,J=1=(1.7691±0.0006) a.u. = (7.937±0.003)×10 −40 C m 2 compares very favourably with the experimental value Θ v=0,J=1=(7.87±0.10)×10 −40 C m 2 .