CI study of rovibrational dependence of nuclear quadrupole coupling constants of all isotopic variants of OH+ in the X3?? state

The 17O and 2H quadrupole coupling constants of rovibrational levels of 17O1H+, 17O2H+, and 16O2H+ in their X3Σ− state have been calculated from molecular wave functions that explicitly describe nuclear motion. The 17O quadrupole coupling is predicted to be strong and its vibrational dependence differs from that known for other nuclei A in the first-row hydrides AH or AH+. The deuterium coupling in 17O2H+ and 16O2H+ is found to be weak and its behavior is similar to that of other first-row hydrides. The change with rotational excitation is unimportant. The quadrupole hyperfine patterns of 17O2H+ in its ground state are dominated by the strong oxygen coupling. © 1996 John Wiley & Sons, Inc.