http://arxiv.org/abs/2009.04303
Quantum mechanical tunneling of atoms is increasingly found to play an important role in many chemical transformations. Experimentally, atom-tunneling can be indirectly detected by temperature-independent rate constants at low temperature or by enhanced kinetic isotope effects. On the contrary, using computational investigations the influence of tunneling on the reaction rates can directly be monitored. The tunnel effect, for example, changes reaction paths and branching ratios, enables chemical reactions in an astrochemical environment that would be impossible by thermal transition, and influences biochemical processes.
J. Meisner and J. Kästner
Thu, 10 Sep 20
-1493/82
Comments: N/A