Journal ArticleDOI
Femtisecond single-mole infrared spectroscopy of molecular clusters.
Martin A. Suhm,Franz Kollipost +1 more
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TLDR
The sensitivity limitations of Fourier transform infrared (FTIR) spectroscopy for the detection of molecular clusters formed in rarefied gas expansions can be overcome by synchronizing intense gas pulses at a low duty cycle with rapid interferometer scans.Abstract:
The sensitivity limitations of Fourier transform infrared (FTIR) spectroscopy for the detection of molecular clusters formed in rarefied gas expansions can be overcome by synchronizing intense gas pulses at a low duty cycle with rapid interferometer scans. This turns the broadband FTIR approach into a universal cluster spectroscopy tool applicable from the far (200 cm−1) to the near (8000 cm−1) IR. It nicely complements more selective and more restricted laser-based techniques and it provides a gas-phase variant of the matrix-isolation method, the main drawback being substance consumption. A survey over the capabilities, limitations and perspectives of this high-throughput nozzle approach to cluster FTIR spectroscopy is given.read more
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A size resolved investigation of large water clusters.
TL;DR: Size selected water clusters are generated by photoionizing sodium doped clusters close to the ionization threshold and upon infrared excitation, size- and isomer-specific OH-stretch spectra are obtained over a large range of cluster sizes.
Journal ArticleDOI
Getting down to the Fundamentals of Hydrogen Bonding: Anharmonic Vibrational Frequencies of (HF)2 and (H2O)2 from Ab Initio Electronic Structure Computations.
TL;DR: This work presents a systematic investigation into the basis set convergence of harmonic vibrational frequencies of (H2O)2 and (HF)2 computed with second-order Møller-Plesset perturbation theory and the coupled-cluster singles and doubles method with perturbative connected triples, CCSD(T), while employing correlation-consistent basis sets as large as aug-cc-pV6Z.
Journal ArticleDOI
From hydrogen bond donor to acceptor: the effect of ethanol fluorination on the first solvating water molecule.
TL;DR: The findings provide a stepwise rationalization for the hydrophobic properties of the pharmaceutically important trifluoromethyl group.
Journal ArticleDOI
The furan microsolvation blind challenge for quantum chemical methods: First steps.
Hannes C. Gottschalk,Anja Poblotzki,Martin A. Suhm,Muneerah Mogren Al-Mogren,Jens Antony,Alexander A. Auer,Leonardo Baptista,David M. Benoit,Giovanni Bistoni,Fabian Bohle,Rahma Dahmani,Dzmitry S. Firaha,Stefan Grimme,Andreas Hansen,Michael E. Harding,Majdi Hochlaf,Christof Holzer,Georg Jansen,Wim Klopper,Wassja A. Kopp,Leif C. Kröger,Kai Leonhard,Halima Mouhib,Frank Neese,Max N. Pereira,Inga S. Ulusoy,Axel Wuttke,Ricardo A. Mata +27 more
TL;DR: The target of study was the first step of the microsolvation of furan, 2-methylfuran and 2,5-dimethylfuren with methanol, and it was possible to identify a persistent hydrogen bonding OH-O motif in the predominant species.
Journal ArticleDOI
Alcohol dimers--how much diagonal OH anharmonicity?
TL;DR: Harmonic quantum chemistry predictions for the hydrogen bond-induced OH stretching frequency shift are insufficient, and diagonal anharmonicity corrections from experiment make the agreement between theory and experiment worse.
References
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Fabry–Perot cavity pulsed Fourier transform microwave spectrometer with a pulsed nozzle particle source
T. J. Balle,W. H. Flygare +1 more
TL;DR: In this article, the design, construction, and operation of a new type of microwave spectrograph which allows the measurement of the resonant transitions of transient or otherwise short-lived species is described.
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Superfluid Helium Droplets: A Uniquely Cold Nanomatrix for Molecules and Molecular Complexes
J. P. Toennies,Andrey F. Vilesov +1 more
TL;DR: The helium-droplet technique combines the benefits of both the gas phase and the classical matrix-isolation techniques, and can be viewed as an isothermal nanoscopic reactor, which isolates single molecules, clusters, or even a single reactive encounter at ultralow temperatures.
Journal ArticleDOI
Excited-state hydrogen detachment and hydrogen transfer driven by repulsive 1πσ* states: A new paradigm for nonradiative decay in aromatic biomolecules
TL;DR: In this article, the authors combined results of ab initio electronic-structure calculations and spectroscopic investigations of jet-cooled molecules and clusters provide strong evidence of a surprisingly simple and general mechanistic picture of the nonradiative decay of biomolecules such as nucleic bases and aromatic amino acids.
Journal ArticleDOI
Trifluoroethanol and colleagues: cosolvents come of age. Recent studies with peptides and proteins
TL;DR: An overview of what has been learnt about conformational preferences of the polypeptide chain, the interactions that stabilize structures and the nature of the denatured states is presented.
Journal ArticleDOI
Water clusters: Untangling the mysteries of the liquid, one molecule at a time
TL;DR: Detailed terahertz laser vibration-rotation-tunneling spectra and mid-IR laser spectra are compiled for several isotopomers of small (dimer through hexamer) water clusters to quantify the structures, force fields, dipole moments, and hydrogen bond rearrangement dynamics in these clusters.