Research Projects
Novel Density Functionals (B)
Modern density functional theory is one of the most popular methods in computational chemistry. However, the commonly used functionals generally overestimate the bonding in inorganic complexes, such as the Cu, Ni, and Fe thiolates. Using K- and L-edge X-ray absorption spectroscopies, the composition of low-lying, unoccupied orbitals can be determined. These experimental wave function properties are unique in the sense that they can be compared without scaling/shifting to computed wave function properties by DFT theories. I use experimental ground and excited state wave functions to define a novel family of density functionals providing benefits beyond inorganic chemical applications.
Publications
Szilagyi RK, Lim BS, Glaser T, Holm RH, Hedman B, Hodgson KO, Solomon EI, "Description of the ground state wave function of Ni-dithiolenes using sulfur K-edge X-ray absorption spectroscopy." J. Am. Chem. Soc. 125 9158-9169 (2003)
Szilagyi RK, Metz M, Solomon EI, "Spectroscopic calibration of modern density functional theory using [CuCl4]2-." J. Chem. Phys. A 106 2994-3007 (2002)
Personnel:
Robert Szilagyi
Keywords:
Computational, Inorganic, Physical, Spectroscopy, Structure
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