Nuclear quadrupole moments of Kr and Xe from molecular data

Nuclear quadrupole coupling constants for KrH+, XeH+ and XeD+ are combined with Douglas–Kroll (DK) CCSD(T) calculations to obtain the nuclear quadrupole moments of +259(1) and −114(1) millibarn (1 mb=10−31 m2 for 83Kr and 131Xe, respectively. For the radioactive isotopes 81Kr and 85Kr, the available atomic isotopic ratios give a Q of +644(4) and +443(3) mb, respectively. For the 83Kr 9.4 keV I=7/2 Mössbauer state, Q(83Kr∗) of 507(3) mb is derived from our data. For the 129Xe 40 keV I=3/2 Mössbauer state, Q(129Xe∗) is −393(10) mb.