EVALUATION OF RELATIVISTIC QUANTUM CHEMISTRY CALCULATIONS THROUGH

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quantum chemistry, ab initio, density functional theory, basis set, theoretical chemistry, wave function, quantum mechanics, computational chemistry, molecular dynamics, dirac equation, electronic structure, relativistic quantum chemistry, j. chem. phys, basis sets, quantum mechanical

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posted:: 5/19/2010
language:: English
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							EVALUATION OF RELATIVISTIC QUANTUM CHEMISTRY CALCULATIONS THROUGH STUDIES OF URA-
NIUM OXIDES

       JEREMY M. MERRITT, JIANDE HAN, and MICHAEL C. HEAVEN, Department of Chemistry, Emory Uni-
       versity, Atlanta, GA 30322.

Electronic spectra for gas phase UO, UO , UO and UO have been recorded recently, and work is continuing on the dioxides. The
                                                               




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lowest energy electronic conﬁgurations for all of these species include unpaired electrons in the metal 5f orbitals. Consequently, they
possess many low-lying electronic states. Prediction of the energy ordering for these states poses a signiﬁcant challenge for relativistic
quantum chemistry calculations. In this presentation we examine the progress that has been achieved in calculating the electronic
structures of the oxides and discuss unresolved problems in the interpretation of the data for UO . In addition, we will discuss the
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conﬂicting evidence concerning the existence of an incipient chemical between UO and Ar.
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