Vibrational spectroscopy of the F−·H2O complex via argon predissociation: photoinduced, intracluster proton transfer?

Ayotte, Patrick; Kelley, Jude A.; Nielsen, Steen Brøndsted; Johnson, Mark A.

doi:10.1016/s0009-2614(99)01257-9

Cited by 69 publications

(91 citation statements)

References 30 publications

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“…The first system studied, I − ·H 2 O, exhibited the hallmark of virtually all anion water complexes, a strong ionic hydrogen bond between the anion and one OH group of the water. 21,71,195 The effect of internal energy, or temperature, of the cluster ions was effectively demonstrated by comparing "warm" ͑without argon 21,193 ͒ to "cold" ͑with argon at-tached͒ spectra. Subsequent studies of I − ͑H 2 O͒ 1 Ar 1,2 generated sharper hydrogen-bonded OH bands to progressively lower frequency, 30,192 with a value of 3385 cm −1 for I − ͑H 2 O͒ 1 Ar 3 .…”

Section: Synergymentioning

confidence: 99%

Infrared studies of ionic clusters: The influence of Yuan T. Lee

Lisy

2006

The Journal of Chemical Physics

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Beginning in the mid-1980s, a number of innovative experimental studies on ionic clusters emerged from the laboratory of Yuan T. Lee combining infrared laser spectroscopy and tandem mass spectrometry. Coupled with modern electronic structure calculations, this research explored many facets of ionic clusters including solvation, structure, and dynamics. These efforts spawned a resurgence in gas-phase cluster spectroscopy. This paper will focus on the major areas of research initiated by the Lee group and how these studies stimulated and influenced others in what is currently a vibrant and growing field.

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Section: Synergymentioning

confidence: 99%

Infrared studies of ionic clusters: The influence of Yuan T. Lee

Lisy

2006

The Journal of Chemical Physics

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“…The resulting overtone structure is consistent with experimental measurement of the system. 48 In Fig. 2 we display the Fourier transform of the total velocity autocorrelation function, ͗ṽ()•v(0)͘, for Tϭ200…”

Section: A F à H 2 O One-dimensional Test Casementioning

confidence: 99%

The quantum vibrational dynamics of Cl−(H2O)n clusters

Schenter

Garrett

Voth

2000

The Journal of Chemical Physics

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Articles you may be interested inElectronic and vibrational spectra of protonated benzaldehyde-water clusters, [BZ-(H2O)n≤5]H+: Evidence for ground-state proton transfer to solvent for n ≥ 3The centroid molecular dynamics technique is applied to the case of chloride-water clusters to estimate their finite temperature quantum vibrational structure. We employ the flexible RWK2 water potential ͓J. R. Reimers, R. O. Watts, and M. L. Klein, Chem. Phys. 64, 95 ͑1982͔͒ and the parametrization of a chloride-water interaction potential of Dorsett, Watts and Xantheas ͓J. Phys. Chem. A 103, 3351 ͑1999͔͒. We then investigate the temperature-dependent vibrational structure ͑infrared spectra͒. We find that the centroid molecular dynamics technique is capable of recovering a majority of the red shift associated with hydrogen bonding.

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“…Several groups across the world have contributed extensively toward the study of these systems. [1–42] The work of Johnson et al deserves a special mention in this context, especially the detail study of a solute halide ion interacting and forming cluster with a single solute molecule. A simple system like (H 2 O) n X − (X − = halide ion) can show up spectroscopic details which can be a challenge for any theoretical model or method to explain in the right perspective.…”

Section: Introductionmentioning

confidence: 99%

Structure and spectroscopic aspects of water‐halide ion clusters: A study based on a conjunction of stochastic and quantum chemical methods

Neogi

Chaudhury

2012

J Comput Chem

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In this article, we propose a stochastic search based method, namely genetic algorithm in conjunction with density functional theory to evaluate structures of water-halide microclusters, with the halide ion being Cl(-), Br(-), and I(-). Once the structures are established, we evaluate the infrared spectroscopic modes, vertical detachment energies and natural population analysis based charges. We compare our results with available experimental and theoretical results.

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Vibrational spectroscopy of the F−·H2O complex via argon predissociation: photoinduced, intracluster proton transfer?

Cited by 69 publications

References 30 publications

Infrared studies of ionic clusters: The influence of Yuan T. Lee

Infrared studies of ionic clusters: The influence of Yuan T. Lee

The quantum vibrational dynamics of Cl−(H2O)n clusters

Structure and spectroscopic aspects of water‐halide ion clusters: A study based on a conjunction of stochastic and quantum chemical methods

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