1.59.1 PHYSICS OF X-RAY ABSORPTION 1 1.59.1.1 X-ray Absorption Edges 2 1.59.1.2 X-ray Fluorescence 3 1.59.1.3 Measurement of X-ray Absorption Spectra 3 1.59.2 EXTENDED X-RAY ABSORPTION FINE STRUCTURE 6 1.59.2.1 Theoretical Description of EXAFS Spectra 6 1.59.2.1.1 Single scattering 6 1.59.2.1.2 Multiple scattering 8 1.59.2.1.3 Other corrections to the EXAFS equation 9 1.59.2.2 Programs for Calc...

The spin and orbital moments for small Fe clusters deposited on a Ni(001) surface have been calculated by means of an ab initio method. We find enhanced spin and orbital moments compared to what is found in bulk Fe. Our obtained spin moments are in good agreement with previous theoretical studies on similar systems. Comparing our results with a recent x-ray magnetic circular dichroism study [J....

Vibrational circular dichroism is a powerful technique to study the stereochemistry of chiral molecules, but often suffers from small signal intensities. Electrochemical modulation of the energies of the electronically excited state manifold is now demonstrated to lead to an order of magnitude enhancement of the differential absorption. Quantum-chemical calculations show that increased mixing b...

Optical rotatory dispersion and circular dichroism spectra of the Pseudomonas blue protein and lactase B from Polyporus versicolor are presented from 190 to 700 mp. Circular dichroism spectra of both proteins show six ellipticity bands above 300 rnp associated with the copper chromophore, indicating more transitions to be present in these copper protein complexes than the three parity-forbidden...

Max-Planck Institut für Chemische Energi Mülheim an der Ruhr, Germany. E-mail: [email protected] Department of Chemistry, Center for Metals 207 Pleasant St. SE, Minneapolis, Minnesota † Electronic supplementary information ( VTVH MCD intensity analysis of comp Boltzmann populations of S 1⁄4 1 magneti magnetic eld, derivation of the excited transition, determination of the C-term transitio...

As part of a general study of the time-dependent local density approximation (TDLDA), we here report calculations of optical activity of chiral molecules. The theory automatically satisfies sum rules and the Kramers-Kronig relation between circular dichroism and optical rotatory power. We find that the theory describes the measured circular dichroism of the lowest states in methyloxirane with a...

Optical activity and circular dichroism are fascinating physical phenomena originating from the interaction of light with chiral molecules or other nano objects lacking mirror symmetries in three-dimensional (3D) space. While chiral optical properties are weak in most of naturally occurring materials, they can be engineered and significantly enhanced in synthetic optical media known as chiral m...