Vibrational frequency shifts and thermodynamic stabilities of (HF)n isomers (n=4–8)

Huisken, F.; Tarakanova, E. G.; Vigasin, A. A.; Yukhnevich, G. V.

doi:10.1016/0009-2614(95)01006-u

Cited by 34 publications

(21 citation statements)

References 19 publications

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“…16 The smaller clusters are clearly planar at equilibrium, but increasingly floppy with respect to the out of plane distortion. For larger clusters, there are several possibilities for isomerism including branched 22,23,166,167 as well as sandwiched, knotted, or folded structures. 23 Because this isomerism is sensitive to much weaker intermolecular interactions than hydrogen bonding Ževidenced by the unusually high compressibility 168 .…”

mentioning

confidence: 99%

A critical analysis of electronic density functionals for structural, energetic, dynamic, and magnetic properties of hydrogen fluoride clusters

et al. 1997

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mentioning

confidence: 99%

A critical analysis of electronic density functionals for structural, energetic, dynamic, and magnetic properties of hydrogen fluoride clusters

et al. 1997

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“…With this theoretical work supporting the existence of a barrier between the hydrogen bonded and the chemical bonded minima, there is good reason to think that the pre-reactive dimer, as well as larger nanoclusters, can be stabilized by following the minimum energy approach path analogous to the production of HCN chains [60], cyclic water hexamer [61], and polymers of HF [203][204][205][206]. (H 2 ) n -HF clusters, which are a good model for the OH/H 2 metastable system, have also been studied in helium droplets [207][208][209][210].…”

Section: Future Directionsmentioning

confidence: 80%

Spectroscopy of free radicals and radical containing entrance-channel complexes in superfluid helium nanodroplets

Küpper¹,

Merritt²

2007

International Reviews in Physical Chemistry

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The spectroscopy of free radicals and radical containing entrance-channel complexes embedded in superfluid helium nano-droplets is reviewed. The collection of dopants inside individual droplets in the beam represents a micro-canonical ensemble, and as such each droplet may be considered an isolated cryo-reactor. The unique properties of the droplets, namely their low temperature (0.4 K) and fast cooling rates (∼ 10 16 K s −1 ) provides novel opportunities for the formation and high-resolution studies of molecular complexes containing one or more free radicals. The production methods of radicals are discussed in light of their applicability for embedding the radicals in helium droplets. The spectroscopic studies performed to date on molecular radicals and on entrance / exitchannel complexes of radicals with stable molecules are detailed. The observed complexes provide new information on the potential energy surfaces of several fundamental chemical reactions and on the intermolecular interactions present in open-shell systems. Prospects of further experiments of radicals embedded in helium droplets are discussed, especially the possibilities to prepare and study high-energy structures and their controlled manipulation, as well as the possibility of fundamental physics experiments.

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“…Molecules R3-C1, R4-C1, R4-C2b and R5-C1 are in accordance with the species investigated in ref. [11]. R4-C2a and R4-C2c can show the influence of length and position of the side chain while R6-C1 is included herein for reasons of stability of the cyclic hexamer fragment.…”

Section: Further Structures: Branched Structures and The Cyclic Pentamermentioning

confidence: 99%

“…[10] A further study by Huisken and coworkers deals with the presence of branched structures. [11] Although the vibrational data of the tailed species could be assigned to absorption bands in the experimental spectrum, the presence of those structures could not be brought in line with the energetic preference of cyclic structures over branched ones. In the same article the stability of the pentamer was predicted to be comparable to the cyclic hexamer, since rings containing at least five monomer units may arrange without ring stress, based on the equilibrium hydrogen bond geometry as observed in the hydrogen fluoride dimer.…”

Section: Introductionmentioning

confidence: 96%

“…In the same article the stability of the pentamer was predicted to be comparable to the cyclic hexamer, since rings containing at least five monomer units may arrange without ring stress, based on the equilibrium hydrogen bond geometry as observed in the hydrogen fluoride dimer. [11] Recently, we carried out a detailed investigation of small to medium-sized HF clusters by means of sophisticated electronic structure methods [12] and attached a thermodynamic study employing the quantum cluster equilibrium (QCE) model.…”

Section: Introductionmentioning

confidence: 99%

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Importance of Structural Motifs in Liquid Hydrogen Fluoride

et al. 2011

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The investigation of liquid phases by means of accurate electronic structure methods is a demanding task due to the high computational effort. We applied second-order Møller-Plesset perturbation theory and high-level quantum chemical calculations using the coupled-cluster method with single, double and perturbative triple excitations in combination with Dunnings correlation-consistent basis sets up to quintuple ζ quality. Based on these calculations, we extrapolated the correlation energy to the basis set limit in order to improve the results even further. For comparison to the correlated electronic structure methods, density functional calculations employing different functionals are presented as well. The investigated species are a cyclic pentamer as well as a set of branched structures. The quantum cluster equilibrium method is employed for the investigation of the liquid-phase structure of hydrogen fluoride. The pentamer is found to be present to a high extent and in the case of the MP2/QZVP data, its presence improves the results significantly. Accounting for branched structures slightly improves results, so that they are found to be present but not to dominate in liquid hydrogen fluoride. Concerning both the interaction energy and the result of the quantum cluster equilibrium calculation the basis set has a major influence, whereas the difference between Møller-Plesset perturbation theory and coupled-cluster calculations is less pronounced.

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Vibrational frequency shifts and thermodynamic stabilities of (HF)n isomers (n=4–8)

Cited by 34 publications

References 19 publications

A critical analysis of electronic density functionals for structural, energetic, dynamic, and magnetic properties of hydrogen fluoride clusters

A critical analysis of electronic density functionals for structural, energetic, dynamic, and magnetic properties of hydrogen fluoride clusters

Spectroscopy of free radicals and radical containing entrance-channel complexes in superfluid helium nanodroplets

Importance of Structural Motifs in Liquid Hydrogen Fluoride

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