The ab initio molecular structures and vibrational frequencies for several transition metal heptoxides X2O7 n2 (n ˆ 0, 2, 4) were calculated using effective core potentials at the HF and DFT (B3LYP) levels. The relative merits of different valence basis set arrangements were tested by comparison with experimental results available, in particular with gas-phase Re2O7 molecular structure and vibr...

Ab initio complete active space SCF calculations have been carried out to investigate the first excited electronic state of a retinal protonated Schiff base analog: all-trans-3,7-dimethylnona-2,4,6,8-tetraenmethylimminium cation. This model of the retinal chromophore in bacteriorhodopsin includes five conjugated double bonds as well as both pertinent backbone methyl groups. The excited state mi...

detector attached to the UH ims-1280. TMP = turbo molecular pump. DEVELOPMENT OF ISOTOPE IMAGING SYSTEM WITH TWO-DIMENSIONAL ION DETECTOR SCAPS FOR IMS-1280 SECONDARY ION MASS SPECTROMETER. K. Nagashima 1 , G. R. Huss 1 , K. Kosaka 2 , T. Kunihiro 3 , K. Keil 1 , A. N. Krot 1 , G. J. Taylor 1 , and H. Yurimoto 4 . 1 Hawai‘i Institute of Geophysics and Planetology, University of Hawai‘i at M!noa...

Surfaced enhanced Raman scattering (SERS) nanotags operating with 1280 nm excitation were constructed from reporter molecules selected from a library of 14 chalcogenopyrylium dyes containing phenyl, 2-thienyl, and 2-selenophenyl substituents and a surface of hollow gold nanoshells (HGNs). These 1280 SERS nanotags are unique as they have multiple chalcogen atoms available which allow them to ads...

a Advanced Photon Source Argonne National Laboratory 9700 S. Cass Avenue Argonne, Illinois 60439, USA b James Franck Institute and Department of Physics The University of Chicago 929 E 57 Street Chicago, Illinois 60637, USA c Department of Physics and Astronomy McMaster University 1280 Main St. W, Hamilton Hamilton, Ontario, L8S 4M1, Canada and Canadian Institute for Advanced Research 180 Dunda...

We examine the effects of frequency variation along the reaction path in intramolecular or lattice modes on the rate constant for light atom transfer in the condensed phase. Accurate quantum mechanical calculations using the quasi-adiabatic propagator path integral representation of the flux–flux auto-correlation function reveal significant variations in the reaction rate compared with the cons...