Ab initio calculation of the vibronically averaged values for the hyperfine coupling constants in NH<inf>2</inf>, NHD, and ND<inf>2</inf>

Abstract

Vibronically averaged values for K=0 and K=1 bending levels in the energy range between 0 and 25 000 cm-1 are computed for the 14N, H, and D atoms in NH2, NHD, and ND2. The pure ab initio electronic potentials, as well as those derived by fitting of experimentally observed band positions are employed. Effects of vibronic coupling and local perturbations of close-lying levels belonging to different electronic states are discussed. © 1992 American Institute of Physics.