Vibrational overtone spectroscopy of jet-cooled methanol from 5000 to 14000 cm(-1)
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The key challenge of time-resolved Raman spectroscopy is the identification of the constituent species and the analysis of the kinetics of the underlying reaction network. In this work we present an integral approach that allows for determining both the co ...
This thesis presents a quantum-state-resolved molecular beam study of the non-reactive scattering of methane (CH4) from a Ni(111) surface. It is one of the first experimental investigations in which the internal quantum state distribution of a polyatomic m ...
Vibrational properties of molecular crystals are constantly used as structural fingerprints, in order to identify both the chemical nature and the structural arrangement of molecules. The simulation of these properties is typically very costly, especially ...
The mid-infrared wavelength range, defined from 2.5 um to 25 um is of a high scientific and technological interest. One of its main application field is in spectroscopy, since these wavelengths coincidewith the fundamental rotational-vibrational modes of m ...
We have investigated the infrared spectra of the quarter-filled charge-ordered insulators delta-(EDT-TTF-CONMe2)(2)X (X=AsF6, Br) along all three crystallographic directions in the temperature range from 300 to 10 K. DFT-assisted normal mode analysis of th ...
The key challenge of time-resolved Raman spectroscopy is the identification of the constituent species and the analysis of the kinetics of the underlying reaction network. In this work we present an integral approach that allows for determining both the co ...
In this work, we use periodic density functional theory(periodic DFT) to rigorously assign vibrational spectra measured on nanorough wet-processed hydrogenated Si(111) surfaces. We compare Si(111)-(1x1) surfaces etched by dilute HF and NH4F, featuring two ...
The mid-infrared spectrum can be recorded from almost any material, making mid-infrared spectroscopy an extremely important and widely used sample characterization and analysis technique. However, sensitive photoconductive detectors operate primarily in th ...
In this thesis, I describe the design and implementation of the first state-to-state surface scattering experiments for methane from clean single crystalline surfaces in ultrahigh vacuum. The experiments use infrared laser pumping to prepare the incident C ...
Infrared spectra in the NH stretch region are often used for structure determination of gas-phase biological molecules. Vibrational couplings complicate the structure determination process by giving rise to additional vibrational bands along with the expec ...
