Molecular Spectroscopy and Theoretical Chemistry -- Prof. Lauri Halonen

Experimental efforts are aimed at developing new laser-based methods for high resolution spectroscopy and applying these techniques in, for example, medical research. We are especially interested in improving the sensitivity of current methods used in absorption spectroscopy and developing new techniques for fluorescence spectroscopy.

In the theoretical and computational field our work is focused on applying state-of-the-art ab initio calculations to problems in both spectroscopic and surface science research, including the study of chemical reactions using ab initio molecular dynamics simulations. We have also studied the use of algebraic methods to solve problems in forming Hamiltonians for the internal degrees of freedom of a molecule.

Some examples of our recent work include:

• S. Larnimaa, L. Halonen, J. Karhu, T. Tomberg, M. Metsälä, G. Genoud, T. Hieta, S. Bell and M. Vainio, "High-resolution analysis of the nu(3) band of radiocarbon methane (CH4)-C14. Chem. Phys. Lett. 750, 137488 (2020). https://doi.org/10.1016/j.cplett.2020.137488
• Kangas, V. Hänninen and L. Halonen, "An Ab Initio Molecular Dynamics Study of the Hydrolysis Reaction of Sulfur Trioxide Catalyzed by a Formic Acid or Water Molecule". J. Phys. Chem. A 124, 1922-1928 (2020). https://doi.org/10.1021/acs.jpca.9b11954
• C. D. Daub and L. Halonen, "Ab Initio Molecular Dynamics Simulations of the Influence of Lithium Bromide Salt on the Deprotonation of Formic Acid in Aqueous Solution". J. Phys. Chem. B 123, 6823-6829 (2019). https://doi.org/10.2021/acs.jpcb.9b04618