Research lines and objectives
THEORETICAL MOLECULAR PHYSICS APPLIED TO THE STUDY OF ASTROPHYSICAL SPECIES AND TO THE CHARACTERIZATION OF ATMOSPHERIC POLLUTANTS
AB INITIO	Our research follows 3 routes: 1) Theoretical spectroscopic characterization of relevant astrophysical and atmospheric non-rigid molecules (MNonR). 2) Theoretical spectroscopic characterization of semi-rigid species such as astrophysical unsaturated carbon chains, Greenhouse Effect Gases (GHG), and abundant atmospheric components. 3) Formation pathways of Volatil Organic Compounds (VOCs) from organic radicals (OR). Radical cycles In collaborations with other research groups, we follow 3 additional routes: 4) Photodissociation of radicals (ATMOS, working package 2) 5) Adsorption of GHG is new materials for gas sequestration (ATMOS working package 3) 6) Computation of cross sections and rates of inelastic collisional processes at low temperatures (ATMOS working package 3)
The research group is involved in the Marie S. Curie Action H2020-MSCA-RISE-ATMOS-872081 and in the projects FIS2016-76418-P and COOPB20364 whose main objective is the study of detectable molecular species in gaseous astrophysical sources and in the terrestrial atmosphere using theoretical methods applied to Molecular Physics. Some of the species can be classified as Organic Volatile Compounds (VOCs) and they are considered important atmospheric contaminants. Although we are working in collaboration with various prestigious laboratories, our techniques are based on highly correlated ab initio procedures and new computational tools. Special attention was given to the non-rigid species that show several minima or conformers in the ground electronic state potential energy surface. The conformers, unlike the isomers, are interconverted by large amplitude vibrational motions without breaking or creating chemical bonds. The analysis of their very complex spectra requires specific theoretical models assuming the non-rigidity, such as those that have been developed in the group and are integrated into the ENEDIM program. The group has promoted the Associated Unit GIFMAN (Grupo de Investigación en Física Molecular, Atómica y Nuclear) with the University of Huelva. M.L.Senent (CSIC) and M. Carvajal (U. Huelva) are responsible for this research unit.
H2020-MSCA-RISE-ATMOS-872081 ATMOS “Pollutants and greenhouse gases in the atmosphere - understanding gas-gas and gas-solid interactions towards a cleaner atmosphere” is a Marie Skłodowska-Curie Research and Innovation Staff Exchange action corresponding to the Environmental and Geosciences (ENV) panel and the CLIMATE CHANGE CHALLENGE cluster. ATMOS denotes a consortium of 11 scientific institutions, 6 beneficiaries and 5 partners which main objective is to establish a collaborative effort for the study of scientific problems related to the atmosphere pollution elements, with an emphasis on training students in atmospheric sciences. This project points to: 1) Create a network of highly qualified multidisciplinary researchers which strengthens the collaboration among researchers from EU and third countries. 2) Develop novel approaches aiming at characterizing the atmospherical pollutants and their interactions, and communicating the results to the general public. 3) Share and disseminate scientific information which contributes to atmosphere pollutants detection and the development of innovative gas capture techniques. 4) Enhance the academic prospects of the participants, in particular, of female researchers from third countries. ATMOS provides a novel multifaceted approach. The key advances are highlighted in three scientific packages. The main novelties of the project are: a) The spectroscopic description of rather complex uncharacterized organic volatil compounds focused to their detection by the large scale and local instruments; b) The study of reactive processes to understand in detail the connection between VOCs and atmospheric radicals and to describe the relevant role of radicals; c) The exploitation of some pollutants as reagents towards the preparation of innovative materials, contributing to the reduction of their presence in the environment. ATMOS employs laboratory techniques for spectroscopy and molecular fluid dynamics, atmosphere simulation chambers, and technical tools (air monitoring station or synthesis of new capture materials), combined with quantum chemical calculations and theoretical developments. Secondments and networking activities, such as two workshops, a summer school and an international conference, are designed to facilitate the interdisciplinary work.
FIS2016-76418-P The overall objective of FIS2016-76418-P is the spectroscopic characterization at low temperatures of non-rigid, prebiotic and astrophysical molecular species from highly correlated ab initio methods. It is also objective for its astrophysical relevance, the study of carbonated chains type Cn (n-3-8) and type CnH (n-3-6), as well as its anions and cations. Species, insufficiently characterized at the laboratory level will be prioritized, emphasizing the most difficult aspects to interpret or approach experimentally. Isotopic varieties containing cosmologically abundant isotopes are of interest.
COOPB20364 The study of MNR and VOC species is also the objective of the COOPB20364 project, which also addresses existing organic radicals in gaseous sources, photodissociation and formation processes of these species and gas-solid interactions. The project involves groups from the Mohammed V Universities in Rabat, and from the Universities of Tunis el Manar and La Manouba in Tunisia.
Associated Unit GIFMAN (Research Group in Molecular, Atomic and Nuclear Physics) The Unit search for two objectives: 1- Theoretical spectroscopic characterization of non-rig species of astrophysical and atmospheric relevance; measurements and assignments of rovibrational spectra (IR and Raman); assignments of rotational spectra (MW, millimetre, submillimetre); application of highly correlated ab initio methods; theoretical developments for spectroscopy. Partners: M.L.Senent, J.M.Fernández, G.Tejeda, (IEM-CSIC) and M.Carvajal (FA-UH) 2- Theoretical study of quantum phase transitions (QPTs) using algebraic models; application to critic phenomena of physical interest. Partners: F.Pérez Bernal and J.E. García Ramos (U.Huelva), J. Dukelski, M.J. y XX (IEM-CSIC) 3- Experimental physics with radioactive nuclei; reaction mechanisms at energies near the Coulomb barrier; measurements of astrophysical relevant reaction rates. Partners: M. J. G. Borge, O. Tengblad (IEM-CSIC) and A. M. Sánchez Benitez (U. Huelva)
		Theoretical spectroscopic characterization of relevant astrophysical and atmospheric non-rigid molecules (MNonR).
		Theoretical spectroscopic characterization of semi-rigid species such as astrophysical unsaturated carbon chains, Greenhouse Effect Gases (GHG), and abundant atmospheric components.
		Formation pathways of Volatil Organic Compounds (VOCs) from organic radicals (OR). Radical cycles.