Abstract
Multireference configuration interaction (MRCI) calculations combined with the all-electron scalar-relativistic Douglas–Kroll–Hess (DKH) Hamiltonian, as well as a relativistic energy-consistent small-core pseudopotential (SPP) for uranium, have been performed to study the low-lying electronic ΛS states of uranium monohydride UH with term energies below ≈0.5 eV. After taking spin–orbit effects into account both DKH/MRCI and SPP/MRCI calculations predict a 4I 9/2 ground state. The calculated ground state molecular constants of both approaches show a good agreement with each other (MRCI + Q, DKH: R e = 2.021 Å, ω e = 1483 cm −1, D e = 2.79 eV; SPP: R e = 2.011 Å, ω e = 1497 cm −1, D e = 2.85 eV), as well as with available experimental data ( ω e = 1424 cm −1 in argon matrix).
Published Version
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