Ab initio calculations of nuclear quadrupole coupling constants of low‐lying rovibrational levels in the X1Σ+ and a1Σ+ states of all isotopic species of LiH (original) (raw)

The 2H, 6Li, and 7Li quadrupole coupling constants of the low‐lying rovibrational levels in the X1∑+ and A1∑+ electronic states of 7Li2H, 6Li2H, 7Li1H, and 6Li1H are calculated from molecular wave functions which explicitly describe nuclear motion. Except for the lithium coupling constants in the A1∑+ state, the vibrational dependence of the nuclear quadrupole coupling is found to be significant for all the studied isotopic species. On the other hand, the rotational dependence appears to be important only for the deuteron coupling constant of 7Li2H and 6Li2H in the A1∑+ state. Special attention is paid to relative magnitudes of the Li and D quadrupole coupling constants in the 7Li2H and 6Li2H isotopic species. The information about the relative magnitudes and their changes with vibrational excitation is used to outline a theoretical approach to the interpretation of the hyperfine structure of the spectra of these species.