Chemical Transformations in the Inter-Stellar Medium: Photochemical Processes

Descripción del proyecto

Comprender la formación de moléculas en el medio interestelar

Los primeros astrónomos consideraban que el medio interestelar era principalmente material iónico y atómico, lo cual hacía improbable la formación de moléculas complejas. Sin embargo, recientes descubrimientos científicos revelan una región rica en moléculas grandes y complejas. Las condiciones extremas del espacio profundo fuerzan las reacciones hacia estados electrónicos excitados, generando fenómenos moleculares únicos. Los investigadores tienen dificultades para explicar esta formación porque carecen de herramientas químicas cuánticas modernas. El proyecto AstroMol, financiado por el Consejo Europeo de Investigación, tiene como objetivo desarrollar nuevos modelos teóricos. Modelizará la dinámica de grandes moléculas muy excitadas, como las del medio interestelar, lo cual podría suponer un gran avance en la química computacional y en nuestra comprensión del medio interestelar.

Objetivo

Until the beginning of the last century, the scientific convention was that the material in the interstellar medium (ISM) between stars and galaxies was mostly in atomic and ionic form thus the formation of complex molecules was improbable. Today, however, large complex molecules are being discovered at a dazzling rate demonstrating the molecular nature of our universe. The physical conditions in the ISM are extremely different than on Earth: in addition to extreme temperatures and low density, there are radiation fields, which, when interacting with atoms and molecules, result in unique chemistry occurring in excited electronic states. This interaction is responsible for many of the chemical phenomena observed in the ISM.
Currently, very little is known about the formation mechanisms of molecules in the ISM. The efforts to uncover the chemistry of the ISM are multidisciplinary, yielding experimental, observational, and theoretical results. Theoretical results are crucial for obtaining a molecular-level understanding of chemical phenomena theoretical results help to guide and decipher experimental and observational results. However, up to now, the toolkit of modern quantum chemistry cannot model the dynamic of large molecules in a highly excited electronic state. The aim of this proposed study is to fill this gap: I will develop new theoretical capabilities within quantum chemistry (specifically, ensemble density functional theory) that will enable us to model the dynamic of highly excited large molecules such as polyaromatic hydrocarbons (which play a crucial role in the chemical evolution of the ISM).
The ability to accurately model the dynamics of excited states will significantly advance the field of computational chemistry, giving it the ability to model systems that are currently outside its reach and provide a leap in our current understanding of the chemistry of the ISM.