M

Gerhards, Harald; Keller, Helmut

doi:10.1007/978-3-322-85637-1_13

Cited by 5 publications

(7 citation statements)

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“…The included assumption that the rotating moiety is a symmetric top molecule is not strictly fulfilled for water. However, the principal axes of indole(H 2 O) do not change significantly when the water rotates and we can treat water as a symmetric top [32,50]. With this model, we calculate a subtorsional splitting in v t = 0 of 0.30 cm −1 in agreement with the originally derived value of 0.31 cm −1 for this model [32].…”

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confidence: 84%

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Spatial separation of state- and size-selected neutral clusters

et al. 2012

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We demonstrate the spatial separation of the prototypical indole(H2O) clusters from the various species present in the supersonic expansion of mixtures of indole and water. The major molecular constituents of the resulting molecular beam are H2O, indole, indole(H2O), and indole(H2O)2. It is a priori not clear whether such floppy systems are amenable to strong manipulation using electric fields. Here, we have exploited the cold supersonic molecular beam and the electrostatic deflector to separate indole(H2O) from the other molecular species as well as the helium seed gas. The experimental results are quantitatively explained by trajectory simulations, which also demonstrate that the quantum-state selectivity of the process leads to samples of indole(H2O) in low-lying rotational states. The prepared clean samples of indole(H2O) are ideally suited for investigations of the stereodynamics of this complex system, including time-resolved half-collision and diffraction experiments of fixed-in-space clusters. Our findings clearly demonstrate that the hydrogen bonded indole(H2O) complex behaves as a rigid molecule under our experimental conditions and that it can be strongly deflected.Comment: 7 pages, 5 figure

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confidence: 84%

“…The principal axes and moments of inertia of the cluster are only slightly and insignificantly altered by the rotation of the water molecule. The applicability of this approach is confirmed by related spectroscopic studies of hydrogen bound molecular clusters [32,36,50,58].…”

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confidence: 60%

Spatial separation of state- and size-selected neutral clusters

et al. 2012

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“…The apparatus to perform IR-R2PI double-resonance spectroscopy is described in Ref. 21. It consists of a differentially pumped linear TOF mass spectrometer and a pulsed valve ͑General Valve Iota One, 500 m orifice͒ for skimmed jet expansion (X/Dϭ130).…”

Section: Methodsmentioning

confidence: 99%

Structures and vibrations of phenol(NH3)2−4 clusters

Schmitt

Jacoby

Gerhards

et al. 2000

The Journal of Chemical Physics

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Vibronic spectra of PhOH(NH 3 ) n clusters with nϭ2 -4 have been obtained by resonant two-photon ionization, recorded at the mass channels of the fragment ions (NH 3 ) n H ϩ . The PhOH͑NH 3 ) 2 -4 spectra show long progressions of at least one low frequency vibration pointing to different S 0 and S 1 geometries along this coordinate. In addition, the vibronic bands of the nϭ2 cluster are split into two components. A tunneling motion is discussed, which may be responsible for these splittings. To get more information about the structure of PhOH͑NH 3 ) 2 in the electronic ground state, IR-UV double resonance spectroscopy has been applied. Possible geometries for the nϭ2 -4 clusters are considered based on a comparison between the experimental data and theoretical results from ab initio calculations, performed at the Hartree-Fock and second-order Møller-Plesset perturbation theory level.

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“…For the infrared region above 6 µm the big challenge comes from producing infrared laser sources that are suitable for laboratory use and which emit pulses of high enough energies (a few mJ's) to be capable of inducing a population depletion that can easily be detected by photoionization. This challenge has very recently been resolved by Gerhards who has been able to extend the IR laser tuning range from 2 to 16 µm, using three different crystals, while producing pulse energies in the mJ range 32c, 33 . The IR free electron laser 34 , in particular FELIX 35 at the FOM Institute Rujnhuisen provides a very high-powered (albeit not of very high resolution) laser source with IR frequencies down to about 100 cm -1 .…”

Section: Experimental Observablesmentioning

confidence: 99%

The World of Non-Covalent Interactions: 2006

Hobza¹,

Zahradník²,

Müller‐Dethlefs³

2006

Collect. Czech. Chem. Commun.

244

235

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The review focusses on the fundamental importance of non-covalent interactions in nature by illustrating specific examples from chemistry, physics and the biosciences. Laser spectroscopic methods and both ab initio and molecular modelling procedures used for the study of non-covalent interactions in molecular clusters are briefly outlined. The role of structure and geometry, stabilization energy, potential and free energy surfaces for molecular clusters is extensively discussed in the light of the most advanced ab initio computational results for the CCSD(T) method, extrapolated to the CBS limit. The most important types of non-covalent complexes are classified and several small and medium size non-covalent systems, including H-bonded and improper H-bonded complexes, nucleic acid base pairs, and peptides and proteins are discussed with some detail. Finally, we evaluate the interpretation of experimental results in comparison with state of the art theoretical models: this is illustrated for phenol...Ar, the benzene dimer and nucleic acid base pairs. A review with 270 references.

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Cited by 5 publications

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Spatial separation of state- and size-selected neutral clusters

Spatial separation of state- and size-selected neutral clusters

Structures and vibrations of phenol(NH3)2−4 clusters

The World of Non-Covalent Interactions: 2006

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