@article {ISI:000244896900002, title = {Sulfur K-edge XAS as a probe of sulfur-centered radical intermediates.}, journal = {J. Am. Chem. Soc.}, volume = {129}, number = {11}, year = {2007}, month = {mar}, pages = {3034{\textendash}5}, abstract = {Sulfur K-edge XAS is used in the identification and characterization of sulfur based radicals obtained from UV irradiated glutathione. Ground state and time-dependent DFT calculations are used to identify thiyl (RS center dot) and perthiyl (RSS center dot) radical species.}, keywords = {DFT, Free Radicals, Free Radicals: analysis, Free Radicals: chemistry, GLUTATHIONE, Glutathione: chemistry, Oxidation-Reduction, PHOTOCHEMISTRY, SPECTROMETRY, SPECTROPHOTOMETRY, Sulfhydryl Compounds, Sulfhydryl Compounds: chemistry, SULFUR, sulfur redox, Sulfur: chemistry, ULTRAVIOLET, X-Ray Emission, X-Ray Emission: methods, XAS}, issn = {0002-7863}, doi = {10.1021/ja0676760}, url = {http://www.ncbi.nlm.nih.gov/pubmed/17319664}, author = {Martin-Diaconescu, Vlad and Kennepohl, Pierre} } @article {1616, title = {Rovibrational characterization of X-2 Sigma(+) (BH+)-B-1 by the extrapolation of photoselected high Rydberg series in (BH)-B-11}, journal = {Journal of Chemical Physics}, volume = {124}, number = {14}, year = {2006}, note = {ISI Document Delivery No.: 032TDTimes Cited: 4Cited Reference Count: 31}, month = {Apr}, pages = {6}, type = {Article}, abstract = {Optical-optical-optical triple-resonance spectroscopy of (BH)-B-11 isolates high Rydberg states that form series converging to rotational state specific ionization potentials in the vibrational levels of (BH+)-B-11 from nu(+)=0 through 4. Limits defined by a comprehensive fit of these series to state-detailed thresholds yield rovibrational constants describing the X (2)Sigma(+) state of (BH+)-B-11. The data provide a first determination of the vibrational-rotational interaction parameter alpha(e)=0.4821 cm(-1) and a more accurate estimate of omega(e)=2526.58 cm(-1) together with the higher-order anharmonic terms omega(e)x(e)=61.98 cm(-1) and omega(e)y(e)=-1.989 cm(-1). The deperturbation and global fit of series to state-detailed limits also yield a precise value of the adiabatic ionization potential of (BH)-B-11 of 79 120.3 +/- 0.1 cm(-1), or 9.810 33 +/- 1x10(-5) eV. High precision is afforded here by the use of graphical analysis techniques, narrow-bandwidth laser systems, and an analysis of newly observed, high principal quantum number Rydberg states that conform well with Hund{\textquoteright}s case (d) electron-core coupling limit. (c) 2006 American Institute of Physics.}, keywords = {ABINITIO CALCULATIONS, ABSORPTION-SPECTRUM, BH, BORON, CONSTANTS, POTENTIAL-ENERGY SURFACES, STATES, SYSTEM, ULTRAVIOLET}, isbn = {0021-9606}, url = {://000236796700031}, author = {Viteri, C. R. and Gilkison, A. T. and Rixon, S. J. and Grant, E. R.} }