Abstract

Based on the calculated electric field gradient (q) from ab initio Cl wavefunctions with large basis set (including / functions on N and d functions on H) and the experimental nuclear quadrupole coupling constant (e Q q) for nitrogen in N H 3, an improved value of the quadrupole moment of l4N is proposed as Q ('4N) = 2.08 x 10~ 26 cm 2. The value calculated using a wavefunction near the Hartree-Fock limit enlarged ~ 10% by the Cl treatment.