Spin States in Biochemistry and Inorganic Chemistry 2015
DOI: 10.1002/9781118898277.ch2
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Application of Density Functional and Density Functional Based Ligand Field Theory to Spin States

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Cited by 10 publications
(12 citation statements)
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“…LFDFT includes both dynamical correlation (through the DFT exchange-correlation energy) and non-dynamical correlation (via LF Configuration Interaction). With LFDFT procedure, all customary molecular properties can be calculated, [88][89][90][91][92][93][94] including ZFS parameters, 19,20,95,96 however, its accuracy decreases with increasing metal-ligand covalency. 97 Comparison between experimentally determined and calculated ZFS parameters in PBPY-7…”
Section: Mössbauer Spectroscopymentioning
confidence: 99%
“…LFDFT includes both dynamical correlation (through the DFT exchange-correlation energy) and non-dynamical correlation (via LF Configuration Interaction). With LFDFT procedure, all customary molecular properties can be calculated, [88][89][90][91][92][93][94] including ZFS parameters, 19,20,95,96 however, its accuracy decreases with increasing metal-ligand covalency. 97 Comparison between experimentally determined and calculated ZFS parameters in PBPY-7…”
Section: Mössbauer Spectroscopymentioning
confidence: 99%
“…This led to the SSB-D functional in 2009 and, after refinement to make it numerically more stable and including Grimme’s D 3 dispersion energy, to the S12g functional . Specific examples of application of these DFAs to transition-metal complexes can be found in our recent book chapter …”
Section: A Surprising Connection Between Bimolecular Sn2 Reactions An...mentioning
confidence: 99%
“…47 Specific examples of application of these DFAs to transitionmetal complexes can be found in our recent book chapter. 48 A number of observations should be added: none of the SSB-D and S12g functionals, nor other ones that are popular for chemistry (B97-D 3 , 44,46 B3LYP-D 2 , OPBE, etc. ), satisfy the uniform-gas limit, that is, the exchange enhancement factor F(s) does not go to 1 at s = 0 but to a value between 1.038 and 1.087 (depending on the functional).…”
Section: A Surprising Connection Between Bimolecular S N 2 Reactions ...mentioning
confidence: 99%
“… a The spin density and charges on iron were determined by NBO analysis. b Only the β-LUMOs are shown, as they are significantly lower in energy compared to that of the α-LUMOs. Calculations were done on the OPBZ/cc-pVTZ level of theory. …”
Section: Resultsmentioning
confidence: 99%