Tunnelling in Molecules : nuclear quantum effects from bio to physical chemistry / edited by Johannes Kästner, Sebastian Kozuch.

• Direct Observation of Tunnelling Reactions by Matrix Isolation Spectroscopy / Cláudio M. Nunes, Igor Reva and Rui Fausto -- Tunnelling Instability in Molecular Systems. An Exercise in Computational Chemistry Prediction Power / H. Amlani, A. Frenklah and S. Kozuch -- Proton Tunnelling and Proton-coupled Electron Transfer in Biological Systems: Theory and Experimental Analysis / Paul M. Champion and Abdelkrim Benabbas -- From Tunnelling Control to Controlling Tunnelling / Attila G. Császár and Csaba Fábri -- From Nuclear Fluxes During Tunnelling to Electronic Fluxes During Charge Migration / Dongming Jia, Jörn Manz, Axel Schild, Vít Svoboda and Yonggang Yang -- Tunnelling and Parity Violation in Chiral and Achiral Molecules: Theory and High-resolution Spectroscopy / Martin Quack and Georg Seyfang -- Instanton Theory to Calculate Tunnelling Rates and Tunnelling Splittings / Viktor Zaverkin and Johannes Kästner -- Semiclassical Multidimensional Tunnelling Calculations / Donald G. Truhlar -- The Calculation of Tunnelling Splittings Illustrated on Malonaldehyde / David Ferro-Costas and Antonio Fernández-Ramos -- Quantum-dynamical Calculation of Rate Constants in Polyatomic Reactions Employing the Quantum Transition State Concept / Ralph Welsch -- Eigenstate Approaches for High Resolution Spectroscopy of Tunnelling in Small Molecular Systems / P. Bryan Changala and Joshua H. Baraban -- The Tunnelling Flight Time / Eli Pollak. 

• Quantum 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. 

Ämnesord

Kvantkemi  (sao)

Quantum chemistry.  (LCSH)

Tunneling (Physics)  (LCSH)

Indexterm och SAB-rubrik

Uceee Kvantkemi

Klassifikation

541.28 (DDC)

Uceee (kssb/8)