THEORETICAL STUDY OF LOW-LYING STATES OF UH
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Date
2008
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Ohio State University
Abstract
Large-scale multireference configuration-interaction (MRCI) calculations using 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 $\Lambda$S 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 $^4$I$_{9/2}$ ground state. The calculated ground state molecular constants of both approaches show a good agreement with each other (MRCI+Q, DKH: Re=2.021 \AA, $\omega_e$=1483 $\wn$, D$_e$=2.79 eV; SPP: R$_e$=2.011 \AA, $\omega_e$=1497 $\wn$, D$_e$=2.85 eV), as well as with available experimental data ($\omega_e$=1424 $\wn$ in argon matrix).
Description
Author Institution: Institut fur Theoretische Chemie, Universitat zu Koln, Greinstr. 4, D-50939 Koln, Germany.