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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 +...

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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...

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