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Building blocks of the molecular universe: A coordinated laboratory and theoretical study of elemental C2X (X=N, O, Si, S) molecules

Project description

Building carbon chemistry blocks of the molecular universe

The ubiquitous elemental carbon molecules C2X (X=N, O, Si, S) represent the variety of carbon chemistry in our universe. The goal of the EU-funded RL-ASTROPRO project is to provide spectroscopic and kinetics attributes for C2Xs based on joint laboratory and theoretical studies. Special focus will be on the computation and analytic representation of the global potential energy surfaces (PESs). Novel theoretical strategies will be specially devised for the PESs in order to provide spectroscopically accurate information near the equilibrium structures. The new data that will emerge from both theoretical and experimental analyses will lead to methodological improvements, allowing the use of astronomical spectra with a much higher impact.

Objective

Elemental C2X (X=N,O,Si,S) molecules are fascinating examples of the richness and variety of the carbon chemistry impinging our universe. Not by happenstance, they are ubiquitous in the interstellar medium and known to drive the C-chemitry in its colder and denser parts. With the specific goal of supplying key input data for astronomical observations and astrochemical models, this MC proposal aims at providing spectroscopic and kinetics attributes for C2Xs (X=N,O,Si,S) based on joint laboratory and theoretical studies. Special efforts will be put in the computation and analytic representation of their global potential energy surfaces (PESs). Novel theoretical strategies will be particularly devised in order for the PESs provide spectroscopically accurate information near the equilibrium structures (via rovibrational calculations), while behaving in a physically reasonable manner elsewhere to allow for reaction dynamics studies. The quality of the predicted transition frequencies will be judged and validated with high-resolution laboratory IR experiments. As part of this synergy, individual training in (experimental) spectral analysis and astrochemistry will be pursued by me, thus covering all aspects of lab astrophysics and its link to my existing knowledge on theoretical chemistry; this latter being the main facet transferred to the host university. The advances expected in both theoretical and experimental analysis separately will add up to the methodological improvements made by their in-house interplay, thence allowing the use of astronomical spectra with much higher impact. As a result, it is certain that the new data will trigger astronomical observations of such species. Besides offering a unique opportunity to develop my professional maturity, this MC work plan will provide a natural stepping stone toward lab astrophysics at which the direct link between lab-, theoretical-based research and astronomical applications is optimized at best to reach new insights

Fields of science (EuroSciVoc)

Keywords

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Funding Scheme

MSCA-IF - Marie Skłodowska-Curie Individual Fellowships (IF)

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Call for proposal

(opens in new window) H2020-MSCA-IF-2019

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Coordinator

UNIVERSITEIT LEIDEN
Net EU contribution
€ 175 572,48
Address
RAPENBURG 70
2311 EZ Leiden
Netherlands
Activity type
Higher or Secondary Education Establishments
Links
Total cost
€ 175 572,48