Right: similarly, at energy E 2 > E 1 (notice selleck inhibitor that the wavelength of the photo-electron is shorter at E 2 compared to E 1), the backscattered wave can destructively interfere with the outgoing wave, which

leads to a decrease in the cross section. The attenuation in the cross section in the absorption coefficient, called EXAFS, is a consequence of this phenomenon The dominant contribution to the K-edge spectrum comes from 1s → np transitions, where np represents the lowest unoccupied p orbital of the absorbing atom. This transition, with ∆l = 1 (l is the orbital momentum quantum number), is quantum mechanically allowed and is typically intense. For transition metals with partially occupied d orbitals, additional insights can be gained by examination of pre-edge features that result from 1s to (n − 1)d transitions. These are relatively weak in intensity (∆l = 2; hence, formally forbidden or dipole-forbidden), 10058-F4 chemical structure but

they can be detected as they occur at energies slightly less than that of the main absorption edge. The pre-edge peak intensity increases when the ligand environment is perturbed from octahedral symmetry (see “Mn K-edge pre-edge spectra and DFT calculations”). EXAFS At energies somewhat greater than the LUMO level, the absorption of an X-ray provides sufficient energy to cause the absorbing atom to release the electron (SIS 3 ionize). Any excess energy is carried off as translational kinetic energy, which is alternatively reflected in the wavelength associated with the Lenvatinib supplier electron treated as a wave phenomenon. The EXAFS modulations, shown in Fig. 2, are a direct consequence of the wave nature of the photoelectron with the velocity ν imparted to the photoelectron by the energy of the absorbed X-ray photon, which is in excess of the binding or threshold energy for the electron. The kinetic energy of the photoelectron is given by the following relation: $$ \left( E – E_0 \right) = \frac12m_\texte v^2 , $$ (1)where E is the

X-ray photon energy, E 0 is the ionization or threshold energy for the electron, and m e is the electron mass. The EXAFS modulations are better expressed as a function of the photoelectron wave vector k (k = 2π/λ, where λ is the wavelength given by the de Broglie relation, λ = h/m e v, h is Planck’s constant), which is expressed as follows: $$ k = \frac2\pi \texth\left[ 2m_\texte (E - E_0 ) \right]^1/2 = 0.512(E – E_0 )^1/2 , $$ (2)where E and E 0 are expressed in electron volts (eV) and k has the units of inverse angstroms (Å−1). The wave nature of the departing electron results in interference owing to scattering off nearby atoms. Thus, the EXAFS oscillations result from the interference between the outgoing photoelectron wave and components of backscattered wave from neighboring atoms in the molecule, which start immediately past an absorption edge and extending to about 1 keV above the edge.