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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In: Physical Chemistry Chemical Physics, 2013, vol. 15, no. 8, p. 2829-2835
This paper investigates the Jahn–Teller effect in the icosahedral cation B₈₀⁺ and compares the descent in symmetry with that in C₆₀⁺. For both cations the icosahedral ground state is a ²Hu state, which exhibits a H ⊗ (g ⊕ 2h) Jahn–Teller instability. A detailed construction of the potential energy surface of B₈₀⁺ using different DFT methods including...
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