On-the-fly ab initio semiclassical dynamics: Identifying degrees of freedom essential for emission spectra of oligothiophenes
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UV-Vis absorption spectra of one-electron reduction products and (MLCT)-M-3 excited states of [(ReCl)-Cl-I(CO)(3)-(N, N)] (N, N = 2,2'-bipyridine, bpy; 1,10-phenanthroline, phen) have been measured by low-temperature spectroelectrochemistry and UV-Vis tran ...
Polycyclic Aromatic Hydrocarbons (PAHs) are widely accepted as the carriers of the Aromatic Infrared Bands (AIBs), but an unambiguous identification of any specific interstellar PAH is still missing. For polar PAHs, pure rotational transitions can be used ...
The realization of a vertically moving micromirror using electrostatic actuation in a comb drive configuration is presented. The micromirror is designed for the use in tunable mid-infrared Resonant Cavity Enhanced Detectors (RCEDs). It can be displaced mor ...
The rotational spectrum of cyanic acid, HOCN, has been detected in the centimeter-wave band in a molecular beam by Fourier transform microwave spectroscopy and in the millimeter-wave band by conventional spectroscopy in a low-pressure laboratory discharge. ...
Using a density-functional framework, we investigate the vibrational spectra of vitreous SiO2 to determine to what extent these spectra provide information about the medium-range structure of the oxide network. We carry out a comparative study involving th ...
We performed fully first principles quantum mechanical calculations of the ground and excited state geometries and harmonic vibrational frequencies of two prototype cationic Ir(III) complexes showing high emission quantum efficiencies. Thanks to recent the ...
Perfectly diffuse light is a fundamental assumption in the Kubelka-Munk (KM) modeL This assumption is, however seldom fulfilled by real media. In this work, we build a bridge between a weakly absorbing medium with an imperfectly diffuse light distribution ...
Disordered oxides, such as vitreous silica (v-SiO2) and vitreous germania, (v-GeO2) and chalcogenide glasses, such as vitreous germanium diselenide (v-GeSe2) are currently key materials in many technological fields, ranging from Si-based microelectronic to ...
Absorption spectra of silane in the region of the first overtone of the Si-H stretch vibration have been recorded in a seeded supersonic jet expansion by cavity ring-down spectroscopy as well as in a static gas cell at room temperature by photoacoustic spe ...
We present a novel analysis of time-resolved extended x-ray absorption fine structure (EXAFS) spectra based on the fitting of the experimental transients obtained from optical pump/x-ray probe experiments. We apply it to the analysis of picosecond EXAFS da ...