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doi:10.1016/j.chemphys.2007.08.008 
Copyright © 2007 Elsevier B.V. All rights reserved.
All-electron Douglas–Kroll–Hess and pseudopotential study on the low-lying states of uranium hydride UH
Received 7 April 2007;
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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 4I9/2 ground state. The calculated ground state molecular constants of both approaches show a good agreement with each other (MRCI + Q, DKH: Re = 2.021 Å, ωe = 1483 cm−1, De = 2.79 eV; SPP: Re = 2.011 Å, ωe = 1497 cm−1, De = 2.85 eV), as well as with available experimental data (ωe = 1424 cm−1 in argon matrix).
Keywords: Uranium hydride; Pseudopotential; Relativistic; Ground state; Calculation
