Molecular Quantum Dynamics

This project concerns theoretical and methodological development regarding quantum and classical aspects of chemical dynamics and applying these methods. Applications will primarily focus on the chemistry of interstellar space, specifically molecule formation.

In modeling the huge network of chemical reactions occurring in interstellar space, large uncertainties in the results can be traced to certain reactions, which we will focus on.We will model diffusion and reactions on interstellar ices, which is important for understanding the formation of complex molecules, the chemical evolution of the interstellar medium and thus of our own existence.

We aim to find ways to treat realistic chemical reactions involving large molecules and accounting for quantum effects, which is of general interest to be able to do. Our new “Open Polymer Classical Wigner” method will be the starting point for this.

I will lead and coordinate the research, which will be performed within my group and through national and international collaborations. My group is expected to consist of myself, 1- 4 PhD students, one postdoc and one experienced researcher part-time.

I expect to have implemented computer code for calculating diffusion, gas phase and condensed phase rate constants within the first year and that we will make improvements, extensions and applications during the second and third year. During the fourth year we will make our methods available in a general-purpose molecular dynamics code.