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We calculate the minimum mass of heavy elements required in the envelopes of Jupiter and Saturn to match the observed oversolar abundances of volatiles. Because the clathration efficiency remains unknown in the solar nebula, we have considered a set of sequences of ice formation in which the fraction of water available for clathration is varied between 0 and 100%. In all the cases considered, we assume that the water abundance remains homogeneous whatever the heliocentric distance in the nebula and directly derives from a gas phase of solar composition. Planetesimals then form in the feeding zones of Jupiter and Saturn from the agglomeration of clathrates and pure condensates in proportions fixed by the clathration efficiency. A fraction of Kr and Xe may have been sequestrated by the H + 3 ion in the form of stable XeH + 3 and KrH + 3 complexes in the solar nebula gas phase, thus implying the formation of at least partly Xeand Kr-impoverished planetesimals in the feeding zones of Jupiter and Saturn. These planetesimals were subsequently accreted and vaporized into the hydrogen envelopes of Jupiter and Saturn, thus engendering volatiles enrichments in their

Molecular oxygen has been detected in the coma of comet 67P/Churyumov-Gerasimenko with abundances in the 1%-10% range by the Rosetta Orbiter Spectrometer for Ion and Neutral Analysis-Double Focusing Mass Spectrometer instrument on board the Rosetta spacecraft. Here we find that the radiolysis of icy grains in lowdensity environments such as the presolar cloud may induce the production of large amounts of molecular oxygen. We also show that molecular oxygen can be efficiently trapped in clathrates formed in the protosolar nebula (PSN), and that its incorporation as crystalline ice is highly implausible, because this would imply much larger abundances of Ar and N 2 than those observed in the coma. Assuming that radiolysis has been the only O 2 production mechanism at work, we conclude that the formation of comet 67P/Churyumov-Gerasimenko is possible in a dense and early PSN in the framework of two extreme scenarios: (1) agglomeration from pristine amorphous icy grains/ particles formed in ISM and (2) agglomeration from clathrates that formed during the disk's cooling. The former scenario is found consistent with the strong correlation between O 2 and H 2 O observed in comet 67P/ChuryumovGerasimenko's coma while the latter scenario requires that clathrates formed from ISM icy grains that crystallized when entering the PSN.

In order to test the hypothesis of ionized polycyclic aromatic hydrocarbons (PAHs) as possible carriers of the UIR bands, we realized a computational exploration on selected PAHs of small dimension in order to identify which changes ionization would induce on their IR spectra. In this study we performed ab initio calculations of the spectra of neutral and positively ionized naphthalene, anthracene, and pyrene. The results are significantly important. The frequencies in the cations are slightly shifted with respect to the neutral species, but no general conclusion can be reached from the three molecules considered. By contrast, the relative intensities of most vibrations are strongly affected by ionization, leading to a much better agreement between the calculated CH/CC vibration intensity ratios and those deduced from observations.

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The repartition of molecular hydrogen in space, and its depletion on solid particles in particular, is an important question of modern astrophysics. In this paper, we report a theoretical study of the physisorption of molecular hydrogen, H2, on a major component of the interstellar dust known as polycyclic aromatic hydrocarbons (PAHs). Two different density functional theory approaches were used:  (i) the conventional Kohn−Sham theory and (ii) the subsystem-based approach (Kohn−Sham equations with constrained electron density, KSCED) developed in our group. The approximate exchange-correlation energy functional applied in all calculations and the nonadditive kinetic-energy functional needed in KSCED have a generalized gradient approximation form and were chosen on the basis of our previous studies. The results of both approaches show similar trends:  weak dependence of the calculated interaction energies on the size of the PAH and negligible effect of the complexation of two PAH molecules on the adsorption of molecular hydrogen. The KSCED interaction energy calculated for the largest considered PAH (ovalene), amounting to 1.27 kcal/mol, is in excellent agreement with experimental estimates ranging from 1.1 to 1.2 kcal/mol, whereas the one derived from supermolecular Kohn−Sham calculations is underestimated by more than 50%. This result is in line with our previous studies, which showed that the generalized gradient approximation applied within the KSCED framework leads to interaction energies of weakly bound complexes that are superior to the corresponding results of supermolecular Kohn−Sham calculations.

We report the results of a theoretical study of the effect of ionization on the IR spectrum of naphthalene, using ab initio molecular orbital theory. For that purpose we determined the structures, band frequencies, and intensities of neutral and positively ionized naphthalene. The calculated frequencies and intensities allowed an assignment of the most important bands appearing in the newly reported experimental spectrum of the positive ion. Agreement with the experimental spectrum is satisfactory enough to take into consideration the unexpected and important result that ionization significantly affects the intensities of most vibrations. A possible consequence on the interpretation of the IR interstellar emission, generally suppased to originate from polycyclic aromatic hydrocarbons (PAHs), is briefly presented. IntroductionThe emission lines observed in many interstellar infrared sources