Dissociation patterns of (H2O)n+ cluster ions, for n=2–6

Angel, Laurence A.; Stace, A. J.

doi:10.1016/s0009-2614(01)00891-0

Cited by 39 publications

(38 citation statements)

References 19 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Collisional studies of the (H 2 O) 2 + ion in the gas phase by Stace and co-workers, 7 for example, were more consistent with an H 3 O + · • OH ion-radical structure (first identified theoretically in the 1980s) as opposed to the hydrazine-like structure. 8,9 This ion-radical structure was also recovered as the minimum-energy arrangement in a recent theoretical paper by Pieniazek et al 10 Details of this structure are included in Figure 1a and b; it is calculated to lie 7.4 kcal/ mol (MP2/6-311++G**) below the energy of the hydrazinelike species.…”

Section: Introductionmentioning

confidence: 92%

Spectroscopic Study of the Ion−Radical H-Bond in H₄O₂⁺

2009

View full text Add to dashboard Cite

The primary event in the ionization of water involves rapid proton transfer, leading to charge localization on H(3)O(+) and the creation of a hydroxyl radical. We trap the nascent [H(3)O(+).(*)OH] exit channel intermediate in the bimolecular reaction by Ar-mediated ionization of the neutral water dimer and characterize the nature of this ion-radical complex using vibrational predissociation spectroscopy of the Ar-tagged species. The resulting bands involving the displacement of the bridging proton are broad and appear as a strong triplet centered around 2000 cm(-1). The observed band pattern is analyzed with theoretical calculations to identify the origin of the anhamonic effects evident in the spectrum. In the course of this work, expressions were derived for treating the coupling terms within a sinc-DVR. Although this level of treatment did not reveal the assignment of the triplet structure, its characteristic approximately 100 cm(-1) spacing suggests activity involving the frustrated rotation of the hydroxyl radical upon excitation of the bridging-proton vibration parallel to the heavy atom axis. The behavior of this system is considered in the context of that reported previously for the related H(5)O(2)(+), H(3)O(2)(-), and F(-).H(2)O complexes.

show abstract

Section: Introductionmentioning

confidence: 92%

Spectroscopic Study of the Ion−Radical H-Bond in H₄O₂⁺

2009

View full text Add to dashboard Cite

show abstract

“…This is sufficient to evaporate the OH· radical from the hydronium in a cluster. Therefore the direct ionization of (H 2 O) N clusters yields typically the protonated (H 2 O) n H + fragments [24,18,25]. This observation is independent of the ionization method, whether electron-or photoionization is implemented [26].…”

Section: Introductionmentioning

confidence: 98%

Extensive water cluster fragmentation after low energy electron ionization

Lengyel

Pysanenko

Poterya

et al. 2014

Chemical Physics Letters

View full text Add to dashboard Cite

“…[1][2][3][4][5][6][7][8][9] The structure of water clusters after exposure to ionizing radiation is also important in a number of fields spanning chemistry, biology and physics, for example in the neutron irradiation of cooling water in a nuclear atomic plant, the damage of living cells by radiation and in the photoreaction of water in the atmosphere. 2,[10][11][12] Furthermore, the OH radicals that can be produced on ionization have been associated with cell death. 13 Several groups have studied ground state cationic water clusters (H 2 O) + n in experiment.…”

Section: Introductionmentioning

confidence: 99%

Structure and Bonding in Ionized Water Clusters

Besley

2013

J. Phys. Chem. A

View full text Add to dashboard Cite

The structure and bonding in ionized water clusters, (H 2 O) + n (n = 3 9), has been studied using the basin hopping search algorithm in combination with quantum chemical calculations.Initially candidate low energy isomers are generated using basin hopping in conjunction with density functional theory. Subsequently, the structures and energies are refined using second order Møller-Plesset perturbation theory and coupled cluster theory, respectively. The lowest energy isomers are found to involve proton transfer to give H 3 O + and a OH radical, which are more stable than isomers containing the hemibonded hydrazine-like fragment (H 2 O-OH 2 ), with the calculated infrared spectra consistent with experimental data. For (H 2 O) + 9 the observation of a new structural motif comprising proton transfer to form H 3 O + and OH, but with the OH radical involved in hemibonding to another water molecule is discussed.

show abstract

Dissociation patterns of (H2O)n+ cluster ions, for n=2–6

Cited by 39 publications

References 19 publications

Spectroscopic Study of the Ion−Radical H-Bond in H₄O₂⁺

Spectroscopic Study of the Ion−Radical H-Bond in H₄O₂⁺

Extensive water cluster fragmentation after low energy electron ionization

Structure and Bonding in Ionized Water Clusters

Contact Info

Product

Resources

About

Dissociation patterns of (H2O)n+ cluster ions, for n=2–6

Cited by 39 publications

References 19 publications

Spectroscopic Study of the Ion−Radical H-Bond in H4O2+

Spectroscopic Study of the Ion−Radical H-Bond in H4O2+

Extensive water cluster fragmentation after low energy electron ionization

Structure and Bonding in Ionized Water Clusters

Contact Info

Product

Resources

About

Spectroscopic Study of the Ion−Radical H-Bond in H₄O₂⁺

Spectroscopic Study of the Ion−Radical H-Bond in H₄O₂⁺