2p x-ray absorption spectroscopy of 3d transition metal systems

Soft X-ray signatures of cationic manganese–oxo systems, including a high-spin manganese(v) complex

“…[63][64][65] The challenges of interpreting metal L-edge X-ray absorption spectra have inspired the development of a wide range of theoretical methods, including multiplet calculations, DFT-based approaches, and multiconfigurational wavefunction theory. 60,[66][67][68][69][70][71][72][73][74][75] These models makes it possible to correlate spectra and electronic structure, and to identify unknown species from their spectral fingerprints.…”

Orienting dilute thin films of non-planar spin-1/2 vanadyl–phthalocyanine complexes

“…Similar to the vanadium spectra, within each group the strength of the crystal field imposed by the surrounding nitrogen and oxygen atoms and its symmetry determines the splitting into further peaks. 49,50 Evidently, without templating layer the non-diluted TiOPc thin film on Si barely shows any XLD contrast as visible in Fig. 3b.…”

X-ray absorption spectra of f-element complexes: insight from relativistic multiconfigurational wavefunction theory

“…The SO interaction can either be treated variationally, by means of using two-or four-component orbitals from which the configurations are built, or it can be treated via interaction of scalar relativistic, so-called spin-free (SF), many-electron states belonging to a given spin multiplicity. Such approaches, described in detail in recent reviews, [96][97][98] met with significant success in calculations of XANES and resonant inelastic X-ray scattering (RIXS) maps for a variety of transition metal complexes. [99][100][101][102][103][104][105][106][107][108][109][110][111][112][113][113][114][115] 3 An and Ln XANES with multiconfiguration wavefunction theory MC-WFT XANES calculations for f-element systems have relied on the active space self-consistent field (SCF) method [117][118][119] with state-interaction treatment of the SO coupling.…”