Rovibrational dependence of the nuclear quadrupole coupling constants of HF, OH− and NeH+ Original Research Article

The 2H, 17O and 21Ne quadrupole coupling constants of rovibrational levels of all quadrupolar isotopomers of HF (X1Σ+), OH− (X1Σ+) and NeH+ (X1Σ+) are calculated from molecular wavefunctions which explicitly describe nuclear motion. The strength of the 17O and 21Ne coupling is predicted to be more than one and two orders of magnitude, respectively, larger than that of the deuteron coupling. The vibrational dependence of the nuclear quadrupole coupling constants is found to be quite significant for all isotopomers studied. The change with rotational excitation is unimportant. With the exception of the high-ν levels, the strength of the 17O coupling in OH− increases with vibrational excitation. The quadrupole coupling in 21NeH+ is stronger than in any other diatomic first-row hydrides.