Cavity ring-down spectroscopy of jet-cooled silane isotopologues in the Si-H stretch overtone region
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Quantum chemical methods are important tools for the predictions of electronic structure and energetics of molecules providing the interpretation of spectroscopic experiments and reaction mechanisms. In this thesis, density functional theory (DFT) and wave ...
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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 ...
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We present here the analysis of experimental Stark effect measurements made using photofragment quantum beat spectroscopy on the 14,0->, 15,0->, 18,0+> and 14,0-> 12 > vibrational states of H2O [Callegari, A.; et al. Science 2002, 297, 993.]. To link the m ...
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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 ...
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