ESR 13

Thesis title: Quantum chemical computations on gas phase neutral-neutral reactions of interstellar molecules.

Supervisor: Dr. N. Faginas-Lago (Master Up, Perugia)

Co-Supervisor: Prof. M. Rosi (University of Perugia)

Recruitment Institution: University of Perugia, Italy

Doctoral School: University of Perugia, Italy

Mobility: The ESR will spend 6 months at University of Grenoble Alpes - IPAG, France, under the supervision of Prof. C. Ceccarelli.

Eligibility: European and non-European students who not have resided or carried out their main activity (work, studies, ect.) in Italy for more than 12 months in the 3 years immediately before the recruitment date.

Thesis description:

The aim of this project is to compute the energetic and dynamics of crucial neutral-neutral and ion-neutral reactions in the gas phase, involving interstellar molecules. The potential energy surfaces of the systems of interest will be investigated using very accurate ab initio methods, which include correlation effects at a very high level. Different methods will be employed depending on the target, i.e. ground or excited states. Extended basis sets will be used. The computed energy barriers and frequencies will be employed for the evaluation of rate constants which can be used for a comparison and an integration of experimental results, obtained from other partners of the ACO network. The calculations will be performed using the main packages of computational chemistry (Gaussian, Molpro, ADF, …) as well as internally developed computer programs.

The thesis is part of the ACO network, whose ultimate goal is to reconstruct the early history of the Solar System by comparing presently forming solar-type planetary systems with its small bodies. The comparison will be based on the most advanced astrochemical knowledge, which will be developed by the interdisciplinary ACO team.