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Research project Ab initio studies of reactive scattering processes

Quantum mechanical studies of reactive scattering processes are performed involving small reaction complexes in highly excited states where non-adiabatic effects are crucial. The theoretical model is tested by close collaboration with experiments.

Molekylär kvantdynamik

In close collaborations with experimental groups such as the national infrastructure DESIREE at Stockholm University and the Cryogenic Storage Ring, CSR, in Heidelberg, Germany, theoretical studies on molecular scattering processes driven by non-adiabatic couplings are performed. Reactive scattering processes such as mutual neutralization where oppositely charged ions collide or electron-molecular ion collisions are studied. The processes are important in various plasma environments ranging from cold interstellar clouds, planetary atmospheres to the edge of the fusion plasma. The present project focus on relatively small molecular systems composed of a few atoms where accurate quantum chemistry calculations can be performed and where the quantum behavior of the dynamics can be seen. The processes have in common that highly excited states are involved – in general both bound and resonant states. The goal is to understand how the energy is distributed within the system, determine what bonds are broken and what fragments are formed.

Project members

Project managers

Åsa Larson


Department of Physics


Patrik Hedvall


Department of Physics

Johan Hörnquist

PhD Student

Department of Physics

Raka Paul


Department of Physics