Theory for dissociative recombination of light molecular ions

“The dissociative recombination is a very efficient process that has taken its name from the fact that the capture of the electron is stabilized by dissociation. It is a primary chemical process, but is rarely described in chemical textbooks. It is the most complex of gas-phase reactions leading tothe production of neutral atoms and molecules.”

Mats Larsson and Ann E. Orel in Dissociative Recombination of Molecular Ions 2008

Over the last decade our group has developed [1–3] a theoretical and computational toolkit to describe and simulate collisions between electrons and molecular cations with nonrelativistic quantum mechanics. This project is focused on the further development and improvement of the available theory as well as on an application of the theory to several diatomic molecular targets. Studied molecular systems are relevant in fusion plasmas (molecules of NeH⁺ and BH⁺ ) and in the chemistry reaction chain simulations of interstellar plasmas (OH⁺ molecule). Reaction processes will include the rovibrational heating (and cooling) together with the nuclear dissociation during the recombination collision. The theoretical tools employed in the project will combine the scattering theory, Multichannel quantum defect theory [4] and the frame transformation approach [5].

The candidate should have a solid knowledge of quantum mechanics and good numerical skills. Strong motivation and passion for the field will suffice to learn the rest.

References

[1] R. Čurík, D. Hvizdoš, C.H. Greene: Validity of the Born-Oppenheimer approximation in the indirect-dissociative-recombination process, Phys. Rev. A 98, 062706 (2018).
[2] R. Čurík, D. Hvizdoš, C.H. Greene: Dissociative recombination of cold HeH⁺ ions, Phys. Rev. Lett. 124, 043401 (2020).
[3] D. Hvizdoš, R. Čurík, C.H. Greene: Competing ionization and dissociation, Phys. Rev. A 111, 012805 (2025).
[4] M.J. Seaton: Quantum defect theory, Rep. Prog. Phys. 46, 167 (1983).
[5] D. Hvizdoš, C.H. Greene, R. Čurík: Backpropagated frame transformation theory: A reformulation, Phys. Rev. A 101, 012709 (2020).