Photodissociation of a HCl molecule adsorbed on ice at T=210K

Woittequand, Sylvain; Toubin, Céline; Monnerville, Maurice; Pouilly, Brigitte; Briquez, Stéphane; Picaud, Sylvain

doi:10.1016/j.susc.2007.05.006

Cited by 8 publications

(5 citation statements)

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“…5, this becomes quite clear: in spite of averaging over 25 snapshots, there is essentially no spread in binding energy values, which would otherwise be the case if there were stronger interactions with the surface. This is consistent with the findings of Woittequand et al 111 that the adsorption energy of HCl on ice (of the order −0.2 eV) is quite small in the absolute value.…”

Section: Resultssupporting

confidence: 93%

Simulating core electron binding energies of halogenated species adsorbed on ice surfaces and in solution via relativistic quantum embedding calculations

Toubin

Gomes

2022

Phys. Chem. Chem. Phys.

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Section: Resultssupporting

confidence: 93%

Simulating core electron binding energies of halogenated species adsorbed on ice surfaces and in solution via relativistic quantum embedding calculations

Toubin

Gomes

2022

Phys. Chem. Chem. Phys.

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“…16,43 For HF, the wave-packet dynamics appears more complicated mainly because of the initial orientation of the admolecule that is nearly perpendicular to the surface and allows the photofragment to explore more directions than in the case of HCl. 45 In the near future, we expect to present a further work on the complete 3D study for HCl and HF adsorbed on ice at 0 K. In addition, the absorption spectra are characterized by oscillating structures due a temporary trapping of H photofragment between the halogen atom and the surface.…”

Section: Discussionmentioning

confidence: 95%

Classical and quantum studies of the photodissociation of a HX (X=Cl,F) molecule adsorbed on ice

Woittequand

Duflot

Monnerville

et al. 2007

The Journal of Chemical Physics

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The photodissociation dynamics of a HX (X = Cl,F) molecule adsorbed on a hexagonal ice surface at T = 0 K is studied using time-dependent quantum wave packets and quasiclassical trajectories. The relevant potential energy surfaces are calculated using high-level ab initio methods. We present here two dimensional calculations for the dynamics of the hydrogen photofragment for both HCl and HF molecules. The purpose of this paper is to compare the photodissociation dynamics of the two molecules which are adsorbed on the ice surface with different equilibrium geometries. The total photodissociation cross section and the angular distribution are calculated. The comparison with classical trajectory calculations provides evidence for typical quantum effects and reveals rainbow structures.

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“…For example, photolysis of water in crystalline ice was examined by using force fields to approximate the potentials (26). Photodissociation of HCl adsorbed on ice was studied with an approach in which the hydrogen fragment was described quantummechanically and the chlorine fragment and the water molecules were treated classically (27,28). A similar quantum mechanics/ molecular mechanics strategy was used to investigate the photodissociation of chlorine peroxide on ice (29).…”

mentioning

confidence: 99%

“…There are many precedents of using molecular dynamicsbased approaches for investigating photochemistry in condensed environments (26)(27)(28)(29)(30)(31) and using small water clusters as representative model systems of aqueous reactivity (32,33). For example, photolysis of water in crystalline ice was examined by using force fields to approximate the potentials (26).…”

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confidence: 99%

Ultrafast photochemistry of methyl hydroperoxide on ice particles

Kamboures

Nizkorodov

Gerber

2010

Proc. Natl. Acad. Sci. U.S.A.

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Simulations show that photodissociation of methyl hydroperoxide, CH 3 OOH, on water clusters produces a surprisingly wide range of products on a subpicosecond time scale, pointing to the possibility of complex photodegradation pathways for organic peroxides on aerosols and water droplets. Dynamics are computed at several excitation energies at 50 K using a semiempirical PM3 potential surface. CH 3 OOH is found to prefer the exterior of the cluster, with the CH 3 O group sticking out and the OH group immersed within the cluster. At atmospherically relevant photodissociation wavelengths the OH and CH 3 O photofragments remain at the surface of the cluster or embedded within it. However, none of the 25 completed trajectories carried out at the atmospherically relevant photodissociation energies led to recombination of OH and CH 3 O to form CH 3 OOH. Within the limited statistics of the available trajectories the predicted yield for the recombination is zero. Instead, various reactions involving the initial fragments and water promptly form a wide range of stable molecular products such as CH 2 O, H 2 O, H 2 , CO, CH 3 OH, and H 2 O 2 .air-water interface | molecular dynamics | peroxides | photodissociation P hotoinduced processes at surfaces of water or ice are of interest in atmospheric chemistry and other areas. However, molecular-level understanding of such processes is largely lacking, because the systems and the interactions involved are complex. In this article, we explore, as a fundamental prototype, the photodissociation of the simplest organoperoxide, CH 3 OOH, on an ice particle. A major motivation for studying this peroxide is its relevance to atmospheric chemistry, as discussed in refs. 1-11 and references therein. Methyl hydroperoxide is typically present in cloud water droplets in micromolar concentrations (7,12,13) and is also likely to occur in aerosols (4,14). The fate of CH 3 OOH in water droplets may influence its role as a reservoir for HO x because this peroxide is known to be a major source of OH at high tropospheric altitudes (10, 15). Fenton-like reactions involving CH 3 OOH and Fe(II) serve as an important source of aqueous HO 2 radicals (16). Finally, recent evidence suggests that reactions between peroxides and isoprene oxidation products lead to the formation of tetrols, thus contributing to the production of secondary organic aerosols (17).It is well established that gas-phase CH 3 OOH photolyzes under UV-visible excitation to form CH 3 O and OH with a quantum yield approaching unity (8,(18)(19)(20)(21)(22)(23). Because of the moderate solubility of CH 3 OOH, it is also likely to undergo condensed-phase photolysis after being taken up by aqueous particles and ice particles and contribute to the production of aqueous free radicals (24). To the best of our knowledge, only two prior experiments examined photolysis of CH 3 OOH in liquid water (9) and ice particles.† Each of these studies identified CH 2 O and H 2 O as major products, suggesting that the photochemistry of CH 3 OOH is conside...

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Photodissociation of a HCl molecule adsorbed on ice at T=210K

Cited by 8 publications

References 50 publications

Simulating core electron binding energies of halogenated species adsorbed on ice surfaces and in solution via relativistic quantum embedding calculations

Simulating core electron binding energies of halogenated species adsorbed on ice surfaces and in solution via relativistic quantum embedding calculations

Classical and quantum studies of the photodissociation of a HX (X=Cl,F) molecule adsorbed on ice

Ultrafast photochemistry of methyl hydroperoxide on ice particles

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