Experimental and Theoretical Reinvestigation of CO Adsorption on Amorphous Ice

Manca, Carine; Martin, Céline; Allouche, A.; Roubin, P.

doi:10.1021/jp013100f

Cited by 34 publications

(63 citation statements)

References 51 publications

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“…The large, correlated uncertainties prevent us from a confident extrapolation to lower temperatures, which would be more relevant to astrochemistry. The activation energy for diffusion for CO, 1.0 ± 1.5 kJ mol −1 , is in agreement with the value calculated by Karssemeijer et al (2012), 50 ± 1 meV or 4.8 ± 1 kJ mol −1 , or with a fraction to the value measured and calculated for CO-ice interaction (Manca et al 2001). The activation energy for diffusion of 12 ± 2 kJ mol −1 for H 2 CO is on the order of the magnitude of the energy required to break a hydrogen bond ( 10 kJ mol −1 ).…”

Section: Temperature Dependence Of the Diffusion Coefficientssupporting

confidence: 89%

Diffusion measurements of CO, HNCO, H₂CO, and NH₃in amorphous water ice

Mispelaer¹,

Theulé²,

Aouididi³

et al. 2013

A&A

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115

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Context. Water is the major component of the interstellar ice mantle. In interstellar ice, chemical reactivity is limited by the diffusion of the reacting molecules, which are usually present at abundances of a few percent with respect to water. Aims. We want to study the thermal diffusion of H 2 CO, NH 3 , HNCO, and CO in amorphous water ice experimentally to account for the mobility of these molecules in the interstellar grain ice mantle. Methods. In laboratory experiments performed at fixed temperatures, the diffusion of molecules in ice analogues was monitored by Fourier transform infrared spectroscopy. Diffusion coefficients were extracted from isothermal experiments using Fick's second law of diffusion. Results. We measured the surface diffusion coefficients and their dependence with the temperature in porous amorphous ice for HNCO, H 2 CO, NH 3 , and CO. They range from 10 −15 to 10 −11 cm 2 s −1 for HNCO, H 2 CO, and NH 3 between 110 K and 140 K, and between 5-8 × 10 −13 cm 2 s −1 for CO between 35 K and 40 K. The bulk diffusion coefficients in compact amorphous ice are too low to be measured by our technique and a 10 −15 cm 2 s −1 upper limit can be estimated. The amorphous ice framework reorganization at low temperature is also put in evidence. Conclusions. Surface diffusion of molecular species in amorphous ice can be experimentally measured, while their bulk diffusion may be slower than the ice mantle desorption kinetics.

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Section: Temperature Dependence Of the Diffusion Coefficientssupporting

confidence: 89%

Diffusion measurements of CO, HNCO, H₂CO, and NH₃in amorphous water ice

Mispelaer¹,

Theulé²,

Aouididi³

et al. 2013

A&A

Self Cite

115

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“…In recent work (e.g. Devlin 1992; Palumbo 1997; Manca et al 2001;Collings et al 2003) strong experimental evidence is presented that the 2152 cm −1 peak is due to the CO bonding with the hydrogen in OH dangling groups as was suggested by e.g. Schmitt et al (1989).…”

Section: The Red Componentmentioning

confidence: 78%

A $\mathsf{3{-}5~\mu}$m VLT spectroscopic survey of embedded young low mass stars I

Pontoppidan

Fraser

Dartois

et al. 2003

A&A

246

382

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Abstract. Medium resolution (λ/∆λ = 5000−10 000) VLT-ISAAC M-band spectra are presented of 39 young stellar objects in nearby low-mass star forming clouds showing the 4.67 µm stretching vibration mode of solid CO. By taking advantage of the unprecedentedly large sample, high S/N ratio and high spectral resolution, similarities in the ice profiles from source to source are identified. It is found that excellent fits to all the spectra can be obtained using a phenomenological decomposition of the CO stretching vibration profile at 4.67 µm into 3 components, centered on 2143.7 cm −1 , 2139.9 cm −1 and 2136.5 cm −1 with fixed widths of 3.0, 3.5 and 10.6 cm −1 , respectively. All observed interstellar CO profiles can thus be uniquely described by a model depending on only 3 linear fit parameters, indicating that a maximum of 3 specific molecular environments of solid CO exist under astrophysical conditions. A simple physical model of the CO ice is presented, which shows that the 2139.9 cm −1 component is indistinguishable from pure CO ice. It is concluded, that in the majority of the observed lines of sight, 60−90% of the CO is in a nearly pure form. In the same model the 2143.7 cm −1 component can possibly be explained by the longitudinal optical (LO) component of the vibrational transition in pure crystalline CO ice which appears when the background source is linearly polarised. The model therefore predicts the polarisation fraction at 4.67 µm, which can be confirmed by imaging polarimetry. The 2152 cm −1 feature characteristic of CO on or in an unprocessed water matrix is not detected toward any source and stringent upper limits are given. When this is taken into account, the 2136.5 cm −1 component is not consistent with the available water-rich laboratory mixtures and we suggest that the carrier is not yet fully understood. A shallow absorption band centered between 2165 cm −1 and 2180 cm −1 is detected towards 30 sources. For low-mass stars, this band is correlated with the CO component at 2136.5 cm −1 , suggesting the presence of a carrier different from XCN at 2175 cm −1 . Furthermore the absorption band from solid 13 CO at 2092 cm −1 is detected towards IRS 51 in the ρ Ophiuchi cloud complex and an isotopic ratio of 12 CO/ 13 CO = 68 ± 10 is derived. It is shown that all the observed solid 12 CO profiles, along with the solid 13 CO profile, are consistent with grains with an irregularly shaped CO ice mantle simulated by a Continuous Distribution of Ellipsoids (CDE), but inconsistent with the commonly used models of spherical grains in the Rayleigh limit.

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“…Another frequently used way of modeling is a construction of clusters with the low dipole moment because the macroscopic ice body has no electrical moments. It should be noted, that the periodic calculations are also not free of that problem and the correct choice of the hydrogen bond topology is also a question in these studies [18][19][20].…”

Section: Introductionmentioning

confidence: 97%

H2O2 adsorption on the ice Ih surface. Theoretical study with systematic assessment of the orientation isomerism of the hydrogen bond network

Ignatov

Разуваев

Сенников

et al. 2009

Journal of Molecular Structure: THEOCHEM

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a b s t r a c tSemiempirical (PM3) and DFT (B3LYP/6-31++G(d,p)) calculations of the structure and energies of the variety of water clusters modeling 4680 fragments of the ice surface with different topology of the hydrogen bond network have been performed in order to analyze the contributions of various orientational isomers into the energy distributions of clusters and their impact onto the adsorption ability relatively to the H 2 O 2 molecule. It was found that, in the framework of the considered model, only several kinds of surface patterns among all the possible structures have significant thermodynamic weights and, thus, have the maximum contributions into the adsorption energy. Structural and energetic properties of the adsorption complexes formed by H 2 O 2 molecule with the most favourable fragments of the ice surface are analyzed on the basis of B3LYP/6-311++G(2d,2p) calculations.

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Experimental and Theoretical Reinvestigation of CO Adsorption on Amorphous Ice

Cited by 34 publications

References 51 publications

Diffusion measurements of CO, HNCO, H₂CO, and NH₃in amorphous water ice

Diffusion measurements of CO, HNCO, H₂CO, and NH₃in amorphous water ice

A $\mathsf{3{-}5~\mu}$m VLT spectroscopic survey of embedded young low mass stars I

H2O2 adsorption on the ice Ih surface. Theoretical study with systematic assessment of the orientation isomerism of the hydrogen bond network

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Experimental and Theoretical Reinvestigation of CO Adsorption on Amorphous Ice

Cited by 34 publications

References 51 publications

Diffusion measurements of CO, HNCO, H2CO, and NH3in amorphous water ice

Diffusion measurements of CO, HNCO, H2CO, and NH3in amorphous water ice

A $\mathsf{3{-}5~\mu}$m VLT spectroscopic survey of embedded young low mass stars I

H2O2 adsorption on the ice Ih surface. Theoretical study with systematic assessment of the orientation isomerism of the hydrogen bond network

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Diffusion measurements of CO, HNCO, H₂CO, and NH₃in amorphous water ice

Diffusion measurements of CO, HNCO, H₂CO, and NH₃in amorphous water ice