The 35 1 nm photoelectron spectra of FO-, ClO-, BrO-, IO-, OCIO-, and OIOare reported. The spectra of the halogen monoxides display transitions to both spin-orbit states of the ‘Iii ground state neutrals. Anion vibrational frequencies are observed in the spectra and bond lengths are obtained for the anions from Franck-Condon simulations. Spectra of the halogen dioxides display two active vibrat...

The infrared and Raman spectra of neutral bis(ethylenedithio)tetraselenafulvalene (BETS) as powder sample is reported. An assignment of the fundamental vibrational modes is presented and discussed; the vibrations are assigned using correlations between the obtained data and those for similar compounds: BEDT-TTF and BEDO-TTF. The results are used for analysis of absorption spectra and microrefle...

The Raman and infrared spectra of a series of 1-alkyl-3-methylimidazolium tetrafluoroborate ionic liquids ([C2-4MIM][BF4]) are reported and analyzed using Density Functional Theory (DFT) and RHF methods at the 6-311+G(2d,p) computational level. The B3LYP (DFT) and RHF calculations reproduce the vibrational spectra of 1-ethyl-3-methyl imidazolium tetrafluoroborate [EMIM][BF4], 1-propyl-3-methyl ...

High P–T studies of molecular N2O4 using Raman, synchrotron infrared, and X-ray diffraction measurements reveal several new phenomena. Significant changes in the vibrational spectra indicate a phase transition at about 12 GPa. The X-ray diffraction measurements show that the material remains cubic through the transition. We ascribe the transition to a change in the molecular geometry of N2O4 wi...

The authors have investigated the conformational structure of the ferroelectric liquid crystal compound 4-3-methyl-2-chloropentanoyloxy-4"-hexyloxy-biphenyl also known under the abbreviations 3M2CPHOB and C6 using vibrational (IR and Raman) spectroscopy. The measured spectra exhibit two bands corresponding to the C=O stretching vibration that are separated by 20 cm(-1). In contrast, the molecul...

We investigate the influence of continuum generation on the photofragmentation dynamics of the toluene molecule. By sending an 80-fs Ti:sapphire laser beam through a 2-mm-thick CaF2 plate we show that even moderately broadened laser frequency spectra considerably increase the degree of fragmentation, while it is nearly absent without continuum generation. The measured broadening of the frequenc...

The binding of isolated oxygen atoms to small tantalum clusters is investigated using vibrational spectroscopy. Infrared spectra of Ta(n)O(0,1,2)(+) (n = 6-11) are reported in the range of 90-1100 cm(-1), comprising both the internal cluster modes and the adatom's vibrations. The vibrational spectra are compared to the results of DFT calculations for n = 6-8, which show that the oxygen atoms bi...

A theoretical framework for predicting low frequency Raman vibrational spectra of viral capsids is presented and applied to the M13 bacteriophage. The method uses a continuum elastic theory for the vibrational modes and a bond-charge polarizability model of an amorphous material to roughly predict the Raman intensities. Comparison is made to experimental results for the M13 bacteriophage virus.

The vibrational spectra (Raman, photoacoustic and Fourier transform infrared and inelastic neutron scattering) of the calcium, strontium and europium salts of hexahydrido- and hexadeuteridoruthenate(II) have been analyzed. All observed fundamental modes and overtone and combination bands are assigned. Density functional theory calculations of the vibrational frequencies assist in the analysis.

J o a c h i m M ü l l e r * Fachbereich Chemie der Philipps-Universität Marburg, Lahnberge, D-3550 Marburg Z. Naturforsch. 34b, 531-535 (1979); eingegangen am 15. November /28 . Dezember 1978 Azides, 1 5N N M R , Vibrational Spectra B y new preparative methods [(CH3)2A1N3]3, [(CH3)2GaN3]3, and (CH3)2AsN3 were 15N-labelled. The compounds show a temperature-dependent exchange of the azido groups ...