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    Université de Fribourg

    Electronic structure and photoluminescence properties of Eu(η9-C9H9)2

    Ramanantoanina, Harry ; Merzoud, Lynda ; Muya, Jules Tshishimbi ; Chermette, Henry ; Daul, Claude

    In: The Journal of Physical Chemistry A, 2020, vol. 124, no. 1, p. 152–164

    The electronic structure of Eu2+ compounds results from a complex combination of strongly correlated electrons and relativistic effects as well as weak ligand–field interaction. There is tremendous interest in calculating the electronic structure as nowadays the Eu2+ ion is becoming more and more crucial, for instance, in lighting technologies. Recently, interest in semiempirical methods to...

    Université de Fribourg

    Assessment of theoretical prediction of the NMR shielding tensor of ¹⁹⁵PtClxBr6–x²⁻ complexes by DFT calculations: experimental and computational results

    Penka Fowe, Emmanuel ; Belser, Peter ; Daul, Claude A. ; Chermette, Henry

    In: Physical Chemistry Chemical Physics, 2005, vol. 7(8), p. 1732-1738

    In the present work, the ZORA spin–orbit Hamiltonian, in conjunction with the gauge including orbital (GIAO) method based on DFT theory has been used to calculate ¹⁹⁵Pt chemical shift of ¹⁹⁵PtClxBr6–x²⁻ complexes. Excellent agreement with experiments has been obtained for calculations bearing on optimized geometries and all electrons triple zeta +...