Description
Book SynopsisQuantum tunnelling is one of the strangest phenomena in chemistry, where we see the wave nature of atoms acting in “impossible” ways. By letting molecules pass through the kinetic barrier instead of over it, this effect can lead to chemical reactions even close to the absolute zero, to atypical spectroscopic observations, to bizarre selectivity, or to colossal isotopic effects. Quantum mechanical tunnelling observations might be infrequent in chemistry, but it permeates through all its disciplines producing remarkable chemical outcomes. For that reason, the 21st century has seen a great increase in theoretical and experimental findings involving molecular tunnelling effects, as well as in novel techniques that permit their accurate predictions and analysis. Including experimental, computational and theoretical chapters, from the physical and organic to the biochemistry fields, from the applied to the academic arenas, this new book provides a broad and conceptual perspective on tunnelling reactions and how to study them. Quantum Tunnelling in Molecules is the obligatory stop for both the specialist and those new to this world.
Table of ContentsDirect observation of tunnelling reactions by matrix isolation spectroscopy; Heavy atom tunnelling in organic transformations; Tunnelling instability in molecular systems: an exercise in computational chemistry prediction power; Proton tunnelling and proton-coupled electron transfer in biological systems: theory and experimental analysis; From tunnelling control to controlling tunnelling; From nuclear fluxes during tunnelling to electronic fluxes during charge migration; Tunnelling and parity violation in chiral and achiral molecules: theory and high resolution spectroscopy; Instanton theory to calculate tunnelling rates and tunnelling splittings; Semiclassical multidimensional tunnelling calculations; Evaluation of tunnelling splittings by direct diagonalization methods. An overview.; Quantum-dynamical calculation of rate constants in polyatomic reactions employing the quantum transition state concept; Eigenstate approaches for high resolution spectroscopy of tunnelling in small molecular systems; The tunnelling flight time
