Glory‐Scattering Measurement of Water–Noble‐Gas Interactions: The Birth of the Hydrogen Bond

Aquilanti, Vincenz̊o; Cornicchi, E.; Teixidor, Marc Moix; Saendig, Nadja; Pirani, Fernando; Cappelletti, David

doi:10.1002/ange.200462704

Cited by 7 publications

(9 citation statements)

References 24 publications

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“…Most stable geometries appear to occur when the rare gases are in the molecular plane, consistently with previous studies 6,7 and with the analogous complexes of rare gases with H 2 O. 3 However, more than one minimum energy geometry is observed: the smallness of the barriers separating them makes the assignment of the most stable configuration uncertain from the viewpoint of the accuracy of the calculation. This is perhaps not relevant in view of the essential floppiness of these weakly bound systems, when zero point energy effects are taken into consideration.…”

Section: Ab Initio Calculationssupporting

confidence: 86%

“…Along the Rg series the binding energy increases by a factor of 2, 5.5, and 7 while the distance increases by 10.3%, 16.1%, and 22.2%, in going from He to Kr. Similar trends were observed for the H 2 O -Rg complex, 3 for which the ab initio energies increased by a factor of 2.3, 6.4, and 7.8 and the distances increased by 3% 12%, and 15%.…”

Section: Ab Initio Calculationssupporting

confidence: 77%

“…As in the past, 3,13,14 an appropriate parametric functional form for V͑R͒ was adopted in order to separate information coming from the fitting of the absolute value of Q and from the oscillating behaviour of Q glory . The functional form of the potential, expressed scaling R and V͑R͒, respectively, for location R m and depth of the potential well, x = R / R m and f͑x͒ = V͑R͒ / , is the following:…”

Section: Analysis Of the Scattering Experiments: The Phenomenolomentioning

confidence: 99%

“…125, 133111 ͑2006͒ the attraction with respect to the pure dispersion. 3 Anyway its effect has been included in the evaluation. Predicted , R m , and C LR potential parameters are compared in Table I with those obtained from the analysis of measured Q͑v͒.…”

Section: -7mentioning

confidence: 99%

“…How the relative role of these components varies from system to system serves to establish the grounds for a phenomenological approach. 1 Recently, we demonstrated for the H 2 O -Rg systems 3 that contributions to the interaction additional to vdW emerge at intermediate and short distances and play a role of increasing importance in going from He to Xe. We correlated the observed experimental effects to the formation of an embryonic hydrogen bonded structure.…”

Section: Introductionmentioning

confidence: 99%

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Intermolecular interactions of H2S with rare gases from molecular beam scattering in the glory regime and from ab initio calculations

Cappelletti

Albernaz

Barreto

et al. 2006

The Journal of Chemical Physics

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Integral cross sections for collisions of rotationally hot H 2 S molecules with rare gas atoms ͑Ne, Ar, and Kr͒ have been measured, in the collision energy range of 10-60 kJ mol −1 , using a molecular beam apparatus operating under high resolution both in angle and in velocity. A well resolved glory pattern has been measured which permitted the accurate characterization of the intermolecular potentials both at long range ͑in the attractive region͒ and at intermediate distances ͑in the well region͒. Considering the conditions used in the experiments, the obtained potentials must be considered very close to the spherical averages of the full intermolecular potential energy surfaces. Extensive ab initio calculations have also been carried out in parallel in order to characterize energy minima in the potential energy surfaces and energy barriers associated to the motion of the rare gas atoms around H 2 S. An assessment of the relative role of the various interaction components has been also attempted: the combined analysis of experimental and theoretical results suggests that H 2 S-rare gas aggregates are mainly bound by nearly isotropic noncovalent interactions of the van der Waals type.

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Section: Ab Initio Calculationssupporting

confidence: 86%

Section: Ab Initio Calculationssupporting

confidence: 77%

Section: Analysis Of the Scattering Experiments: The Phenomenolomentioning

confidence: 99%

Section: -7mentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Intermolecular interactions of H2S with rare gases from molecular beam scattering in the glory regime and from ab initio calculations

Cappelletti

Albernaz

Barreto

et al. 2006

The Journal of Chemical Physics

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Anorganische Chemie 2005

Himmel

Schulz

Knör³

et al. 2006

Nachr. Chem.

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Aligned molecular collisions and a stereodynamical mechanism for selective chirality

Aquilanti

Grossi

Lombardi

et al. 2011

Rend. Fis. Acc. Lincei

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Investigations of the stereodynamics of elementary processes provide the background for perspective demonstration of the manifestation of chiral effects in molecular collisions. Advances in experimental vacuum technology allow the generation of molecular beams containing oriented molecules. Here, we focus on collisional alignment, a molecular polarization phenomenon occurring in supersonic expansions of gaseous mixtures. The underlying physical mechanisms, relevant gas-phase experiments and molecular dynamics simulations are illustrated, with reference to applications of these tools to the study of elementary processes occurring both in homogeneous and in heterogeneous phases, and are discussed in view of their fundamental relevance and also of possible interest in an astrochemical, protobiological context.

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Glory‐Scattering Measurement of Water–Noble‐Gas Interactions: The Birth of the Hydrogen Bond

Cited by 7 publications

References 24 publications

Intermolecular interactions of H2S with rare gases from molecular beam scattering in the glory regime and from ab initio calculations

Intermolecular interactions of H2S with rare gases from molecular beam scattering in the glory regime and from ab initio calculations

Anorganische Chemie 2005

Aligned molecular collisions and a stereodynamical mechanism for selective chirality

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