Slow electron velocity-map imaging photoelectron spectra of the methoxide anion
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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 ...
This study compares the structure and decomposition behaviors of theα,β, and γ polymorphs of Ca(BH 4) 2 for hydrogen storage. Samples with different polymorphic contents are characterized using powder X-ray diffraction and vibrational spectroscopy. Decompo ...
Spin–orbit coupling (SOC) is an essential factor in photophysics of heavy transition metal com- plexes. By enabling efficient population of the lowest triplet state and its strong emission, it gives rise to a very interesting photophysical behavior and und ...
The vibrational spectrum of a tunneling junction on a clean Cu(111) surface has been characterized by vibrational density of states calculations and inelastic electron tunneling spectroscopy technique. We demonstrate that the achieved spectrum consists not ...
At the surface of a solid, quantum mechanics allows the existence of two-dimensional Bloch waves as solutions of the Schrödinger equation. These "surface" states are interesting both for fundamental and practical reasons, and have been extensively explored ...
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 ...
The article shows results of FT-IR and 1H NMR study for azeotrope diethyl amine–acetone. Changes in chemical shifts and vibrational frequencies for pure diethyl amine, pure acetone and their azeotrope were obtained. The unit-structure of cluster has been s ...
We investigate the jamming transition observed in vibrated granular systems composed of millimeter size glass beads. When a granular system is submitted to vibrations with decreasing intensity, it evolves in a way similar to glass-forming liquids: from a l ...
Trans Tech Publications Ltd, Laublsrutistr 24, Ch-8717 Stafa-Zurich, Switzerland2012
A joint experimental and first-principles quantum chemical study of the vibration-rotation states of the water molecule up to its first dissociation limit is presented. Triple-resonance, quantum state selective spectroscopy is used to probe the entire ladd ...
We use triple resonance vibration overtone spectroscopy to characterize quantum states of water with up to 19 quanta of stretching vibration – the last stretching state below dissociation. State-selectivity, offered by the triple resonance in conjunction w ...