INFRARED-SPECTROSCOPY OF VIBRATIONALLY EXCITED HONO2 - SHEDDING LIGHT ON THE DARK STATES OF INTRAMOLECULAR VIBRATIONAL-ENERGY REDISTRIBUTION
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A new potential energy surface and dipole moment surface were constructed for BrHI- by a 3-D spline interpolation of ab initio data at the MRCI/aVQZ level of theory and basis set, with ECP's for the halogens. "Exact"vibrational calcns. were performed on th ...
The environment is important for the exact course of a chemical reaction. As an example of the strong influence of the environment on the reaction, this work studies the isomerization reaction of the chromophore retinal in the binding pocket of the protein ...
This thesis reports on results of three different experiments of photo-induced structural dynamics in the condensed phase, investigated by time-resolved pump-probe spectroscopy with femtosecond time-resolution. In the first part, we address the ultrafast d ...
The geometry of crescent-shaped noble-metal nanoparticles is systematically varied in terms of shape and size. The resulting changes in the plasmonic resonances of these structures are investigated by extinction spectroscopy revealing a rich polarization-d ...
Institute of Physics (IoP) and Deutsche Physikalische Gesellschaft2007
We present here ultraviolet and infrared spectra of protonated aromatic amino acids in a cold, 22-pole ion trap. Ultraviolet photofragmentation spectra of protonated tyrosine and phenylalanine show vibronically resolved bands corresponding to different sta ...
We report on a first-principles investigation of the structural and vibrational properties of vitreous germania (v-GeO2). Our work focuses on a periodic model structure of 168 atoms, but three smaller models are also studied for comparison. We first carry ...
The surface and bulk structure of various poly-(lactic acid) (PLA) films were examined by vibrational sum frequency generation (VSFG). In contrast to linear infrared spectroscopy, the VSFG spectra show significantly different characteristics in the CH stre ...
We introduce a general scheme for calculating from first principles both the transverse-optical and longitudinal-optical infrared absorption spectra at surfaces or interfaces. A spatial decomposition of the spectra gives the evolution of the infrared activ ...
A photoacoustic sensor has been developed for trace-gas monitoring using a near-infrared semiconductor laser emitting in the 2ν3 band of methane at 1.65 μm. The apparatus was designed for on-line process control in the manufacturing of the novel low-water- ...
We describe the use of stimulated Raman pumping in a molecular beam to perform quantum state resolved gas-surface reactivity measurements for molecules prepared in totally symmetric vibrational states. Vibrational states of homonuclear diatomics as well as ...