Computational Astrochemistry Journey towards the molecular universe

TL;DR

This paper reviews the role of computational methods in astrochemistry, highlighting their importance in understanding interstellar molecules, their formation pathways, and their impact on the chemistry of the universe.

Contribution

It provides a comprehensive overview of theoretical approaches used to study interstellar molecules and their formation processes in space.

Findings

Density Functional Theory is crucial for exploring molecular pathways.

Interstellar molecules form via bottom-up and top-down processes.

Theoretical methods help determine molecular abundances in space.

Abstract

In astrochemistry, computational methods play a crucial role in addressing fundamental astronomical questions. Interstellar molecules profoundly influence the chemistry and physics of the interstellar medium (ISM), playing pivotal roles in planet formation and the emergence of life. Understanding their chemistry relies on theoretical approaches such as Density Functional Theory (DFT) and post-Hartree-Fock methods, which are essential for exploring pathways to molecular complexity and determining their interstellar abundances. Various theoretical methods investigate the formation of interstellar molecules in both gaseous and solid states. Molecules in interstellar space may originate from bottom-up processes (building up from CO molecules) or top-down processes (polycyclic aromatic hydrocarbon fragmentation). Here, we present a journey of theoretical investigations aimed at studying the reactivity of interstellar molecules in space.