The nuclear quadrupole moment of 14N. A theoretical prediction from full valence shell and full configuration interaction atomic wave functions

Abstract

Full configuration interaction ab initio studies of the 2p 3p 1P1 state of N+ are carried out in order to obtain the molecular electric field gradient at the nitrogen nucleus. A careful calibration of the basis set leads to a q value (−0.94 a.u.) obtained using a 〈13s9p5d2f/10s7p5d2f〉 basis set with an estimated accuracy of ±0.01 a.u. Combined with the experimental nuclear quadrupole coupling constant for this system, we predict the nuclear quadrupole moment of 14N to be Q(14N)=(20.7±0.4) mb.