Spectroscopy oriented configuration interaction

During the past few years, we have been interested in the calculation and interpretation of transition metal optical spectra conducted in parallel to ongoing experimental studies. To this end, we have developed efficient computer codes to carry out such calculations [45], In particular, a method called spectroscopy oriented configuration interaction (SORCI) was developed [46] and successfully tested in a number of applications [47-57] (for an extensive review on the these developments and their application, see [58]). 

Neese F (2003) A spectroscopy oriented configuration interaction procedure. J Chem Phys 119 9428-9443... 

All the above EPR spectroscopy was carried out in the steady state. With the use of fast-response spectrometers, however, it was discovered a decade ago that when measured early (at room temperature a few /u,s) after a light flash, the EPR spectra of primary reactants in PS I [105,106] and in bacterial RC [107] showed EPR lines characteristic of systems out of Boltzmann equilibrium (Table 2). Part or all of these so-called spin-polarized lines may then either be in emission or show absorption that is enhanced or decreased compared to the equilibrium absorption (Fig. 7). Electron spin polarization occurs through magnetic interactions between two simultaneously induced donor-acceptor radicals (reviewed in Ref. R14). Thus, a study of spin-polarized EPR lines yields information on these magnetic interactions and therefore on the configuration (distance, relative orientation, etc.) of the radicals (see e.g. Ref. R14). 

The SERS spectroscopy has also recently been employed to study the interaction of human immunoglobulin G with the silver electode surface [90]. The influence of ionic strength and the electrode potential on the conformational alterations induced in the protein by its adsorption were studied and the orientation of some amino acid residues and the configuration of the protein molecule with respect to the electrode surface were proposed. This study also gives an example of the SERS spectroscopy being used to investigate antibody-antigen interactions [90],... 

Hyperfine interaction techniques with implanted radioactive probe atoms turned out to offer a wealth of information to smdy the atomic configuration and possible defect association of implanted probe atoms. Several hyperfine interaction techniques, e.g. Mossbauer Spectroscopy, Perturbed Angular Correlations, Low Temperature Nuclear Orientation, Muon Spin Rotation, and Beta-NMR are making use of implanted radioactive probe atoms. We refer to the proceedings of the Hyperfine Interaction Conferences, held every two or three years, for reports on many of these studies. Except for the earliest conferences, all these proceedings were published in the journal Hyperfine Interactions. 

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