Equilibrium structure and force field of NH2

Abstract

The anharmonic force field up to quartic terms and the spectroscopic parameters of NH₂ were calculated by the coupled cluster electron correlation technique using augmented correlation-consistent polarized core-valence basis sets of quadruple zeta quality (aug-cc-pCVQZ). The equilibrium geometry and the heat of formation were calculated using a basis set of aug-cc-pCV5Z quality: r_e(N–H) = 1.0238(10) Å, ∠(HNH) = 103.12(10)° and Δ_fH°(298.15 K) = 184.9 kJ mol⁻¹. The results were compared with available experimental data and the results of previous calculations.