photodetachment (middle) and photodissociation (bottom) spectra. The photodissociation and photodetachment resonances from can be compared to the depletion of the parent ion (top). The appearance spectrum (middle) is due to the electron scavenger behavior of residual in the FTICR cell.
Observed IRMPD spectrum. Abundance of the photoproduct, which peaks at , is plotted vs laser wavelength. The spectrum shown is the average of multiple runs. The inset shows two independent runs over the unassigned spectral feature at lower wavenumbers.
Attenuated IRMPD spectra. Abundance of the photoproduct is plotted vs laser wavelength at varying degrees of laser attenuation. The spectrum shown as a dotted line is the average of multiple full-power runs.
Observed and calculated spectra. The top panel shows abundance of the photoproduct plotted vs laser wavelength and the lower panels show simulated IR absorption spectra overlaid with the experimental data. Both calculations shown use the aug-cc-pV(S:TZ,F:DZ) basis set. Calculated frequencies are scaled by 0.95. The MP2 calculation is also shown unscaled.
harmonic frequency calculations, with values scaled by a common factor of 0.95. These calculations are constrained to symmetry. Certain methods produced imaginary frequencies for the mode that are shown in boldface. These methods show a minimum energy structure of symmetry. The IR-active modes are of symmetry.
Symmetry-allowed binary combination bands calculated according to various methods. The wavenumber values are calculated by using the harmonic frequency results for the fundamentals. Ab initio results are scaled by a factor of 0.95 and DFT results by 0.98.
harmonic frequencies (in ) scaled by 0.95 for ab initio methods and 0.98 for DFT methods. Calculations are constrained to symmetry.
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