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Intramolecular energy transfer in highly vibrationally excited methanol. III. Rotational and torsional analysis

Related publications (46)

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How Space-Filling Is a Pyridine Lone Pair?

The torsional barriers of 2'-substituted 2-arylpyridines have been probed experimentally (by using dynamic NMR spectroscopy) and computationally (by using density functional theory). Due to the compressibility of the lone pair, the torsional barriers of th ...

2011

Photophysics and Photochemistry from First Principles

Matteo Guglielmi

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 ...

EPFL2010

Quantitative State-Selective Spectroscopy of Water Below and Above the First Dissociation Limit

Maxim Grechko

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 ...

EPFL2010

Steric Effects in the Chemisorption of Vibrationally Excited Methane on Ni(100)

Rainer Beck, Régis Bisson, Bruce Yoder

Newly available, powerful infrared laser sources enable the preparation of intense molecular beams of quantum-state prepared and aligned molecules for gas/surface reaction dynamics experiments. We present a stereodynamics study of the chemisorption of vibr ...

2010

State-selective spectroscopy of water up to its first dissociation limit

Thomas Rizzo, Pavlo Maksyutenko, Maxim Grechko

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 ...

2009

Medium-range structure of vitreous SiO2 obtained through first-principles investigation of vibrational spectra

Alfredo Pasquarello, Luigi Giacomazzi

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 ...

2009

Detection Of Vibrationally Excited Co In Irc+10216

Sandra Bruenken

Using the Submillimeter Array we have detected the J = 3-2 and 2-1 rotational transitions from within the first vibrationally excited state of CO toward the extreme carbon star IRC+10216 (CW Leo). The emission remains spatially unresolved with an angular r ...

2009

Search for corannulene (C20H10) in the Red Rectangle

Sandra Bruenken

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 ...

Blackwell Publishing Ltd, Oxford2009

Organic-based microcavities with vibronic progressions: Photoluminescence

We theoretically study the photoluminescence properties of organic-based microcavities with vibronic progressions. We analyze the relaxation from the exciton reservoirs to the polariton anticrossing region; the presence of vibronic levels qualitatively enr ...

2009

Multiple-resonance spectroscopy of high vibrational levels in water and methanol

Pavlo Maksyutenko

We have measured the rovibrational levels in the electronic ground state of the water molecule at the previously inaccessible energies above 26000 cm-1. The use of laser double-resonance overtone excitation combined with laser-induced fluorescence (LIF) ph ...

EPFL2008