The radiative forcing of dust particles in Earth atmosphere is still poorly characterized. A better estimation of the absorption cross of dust particles in the UV-visible part of the spectrum is thus needed. Among the methods used for this purpose, the Atomic Point Dipole Interaction model has the distinctive advantage of being sensitive to the atomistic geometry of the particle and to the chemical functions it contains. However, this requires an adequate parameterization of the atomic polarizabilities for all the atomic species forming the particle, over the UV-visible spectrum. In this paper, we illustrate how new methodological improvements based on quantum chemistry, allow taking into account the curvature of the carbon network in the parametrization of the carbon atomic polarizabilities, using the C-60 molecule to fit the adequate set of parameters. We thus show how this leads to significant differences in the computed curves of the absorption cross of pure carbonaceous nanoparticles as a function of the frequency, with respect to calculations performed using parameters issued from graphite.

On the basis of results from exhaustive first-principles simulations, we report a thorough description of the recently identified high pressure phase of the CO2 hydrate, and provide an estimation of the transition pressure from the sI low pressure phase to the C-0 high pressure (HP) phase around 0.6 GPa. The vibrational properties calculated here for the first time might be useful to detect this HP structure in extraterrestrial environments, such as the Jupiter ice moons. Interestingly, we also find that CO2 gas molecules are quasi-free to diffuse along the helical channels of the structure, thus allowing the interchange of volatiles across a solid icy barrier. Taking into account its density and comparing it with other substances, we can estimate the naturally occurring zone of this CO2@H2O HP phase within a giant ice moon such as Ganymede. Other potential planetary implications that all of the found properties of this hydrate might have are also discussed.

A study of electronic states of LiO, NaO, KO, MgO, and CaO molecules has been performed. Potential energy curves of the investigated molecules have been constructed within the framework of the XMC-QDPT2 method. Lifetimes and efficiencies of photolysis mechanisms of these monoxides have been estimated within the framework of an analytical model of photolysis. The results obtained show that oxides of the considered elements in the exospheres of the Moon and Mercury are destroyed by solar photons during the first ballistic flight.