J. Fiser et J. Vojtik, ROVIBRATIONAL DEPENDENCE OF THE AB-INITIO NUCLEAR-QUADRUPOLE COUPLING-CONSTANTS IN THE X(3)SIGMA- STATE OF NH, Chemical physics, 182(2-3), 1994, pp. 217-223
The N-14 and H-2 quadrupole coupling constants of rovibrational levels
of (NH)-N-14-H-1 and (NH)-N-14-H-2 in their ground electronic states
have been calculated from molecular wavefunctions which explicitly des
cribe nuclear motion. For the lowest vibrational states the N-14 quadr
upole coupling is predicted to be relatively strong and to decrease ra
pidly with vibrational excitation. The deuteron coupling in (NH)-N-14-
H-2 is found to be weak and its behaviour is similar to that of other
first-row hydrides. The change with rotational excitation is unimporta
nt. For about six lowest vibrational levels, the quadrupole hyperfine
patterns of (NH)-N-14-H-2 in its X3SIGMA- state are dominated by relat
ively strong nitrogen coupling.