Study of the hyperfine coupling constants (¹⁴N and ¹H) of the NH<inf>2</inf> molecules in the X ²B <inf>1</inf> ground state and the A ²A<inf>1</inf> excited state

Abstract

The hyperfine coupling constants (hfcc) Aiso and Aij are calculated for the atoms of NH2 in its two lowest-lying electronic states at various molecular geometries by means of the ab initio multireference configuration interaction method. The vibronically averaged values of the hfccs for the K = 0 and 1 levels in 14N 1H2 in the energy range up to 20 000 cm-1 are computed. Polarization effects which determine Aiso as well as a simple model to describe the dipolar hfccs are discussed. All results are in excellent agreement with experimental data. © 1992 American Institute of Physics.