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: re(N–H) = 1.0238(10)
Å, ∠(HNH) = 103.12(10)° and ΔfH°(298.15 K) = 184.9 kJ mol−1. The results were compared with available