TUNCHEM2

In a previous preparatory advanced computing project [TUNCHEM], we implemented computational tools [POLYRATE software:  https://comp.chem.umn.edu/polyrate] to calculate reaction rates with multidimensional tunneling effects and performed benchmarks against experimental results of selected QMT reaction models. Herein, we propose the application of multidimensional tunneling calculations to bring new key understandings on fundamental aspects of QMT reactivity. Investigations will be performed to select reactions that allow addressing the uncharted pure thermally activated QMT regime. We will also adresss investigations to decipher primary H/D kinetic isotope effects (KIEs) under QMT reactivity and their limitations to assess QMT contributions, and probe the role solvation effects can have on QMT reactivity.