Ab initio calculation of the nuclear quadrupole coupling constants of rovibrational levels in the X2Σ+ state of all isotopic variants of LiH− Original Research Article

The 7Li, 6Li and 2H quadrupole coupling constants of rovibrational levels of 7Li1H−, 6Li1H−, 7Li2H− and 6Li2H− in their ground electronic state are calculated from molecular wave functions which explicitly describe nuclear displacements. The strength of the 7Li coupling is predicted to be more than an order of magnitude larger than that of the 2H and 6Li coupling. The vibrational dependence of the nuclear quadrupole coupling constants is found to be quite significant for all the isotopomers. The qualitative features of the 7Li, 6Li and 2H coupling in these species are consistent with those reported for LiH (1Σ+) and LiH+ (2Σ+).