Tunnelling in Molecules: Nuclear Quantum Effects from Bio to Physical Chemistry
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. Quantum Tunnelling in Molecules is the obligatory stop for both the specialist and those new to this world.
Tunnelling in Molecules: Nuclear Quantum Effects from Bio to Physical Chemistry, The Royal Society of Chemistry, 2020.
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Direct Observation of Tunnelling Reactions by Matrix Isolation Spectroscopyp1-60ByCláudio M. Nunes;Cláudio M. NunesUniversity of Coimbra, CQC, Department of Chemistry3004-535 CoimbraPortugal[email protected][email protected][email protected]Search for other works by this author on:Igor Reva;Igor RevaUniversity of Coimbra, CQC, Department of Chemistry3004-535 CoimbraPortugal[email protected][email protected][email protected]Search for other works by this author on:Rui FaustoRui FaustoUniversity of Coimbra, CQC, Department of Chemistry3004-535 CoimbraPortugal[email protected][email protected][email protected]Department of Chemistry, King Fahd University of Petroleum and Minerals31261 DhahranSaudi ArabiaSearch for other works by this author on:
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Chapter 2: Tunnelling Instability in Molecular Systems. An Exercise in Computational Chemistry Prediction Powerp61-87ByS. KozuchS. KozuchSearch for other works by this author on:
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Chapter 3: Proton Tunnelling and Proton-coupled Electron Transfer in Biological Systems: Theory and Experimental Analysisp88-145ByPaul M. Champion;Paul M. ChampionDepartment of Physics and Center for Interdisciplinary Research on Complex Systems, Northeastern UniversityBostonMassachusetts 02115USA[email protected]Search for other works by this author on:Abdelkrim BenabbasAbdelkrim BenabbasDepartment of Physics and Center for Interdisciplinary Research on Complex Systems, Northeastern UniversityBostonMassachusetts 02115USA[email protected]Search for other works by this author on:
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Chapter 4: From Tunnelling Control to Controlling Tunnellingp146-166ByAttila G. Császár;Attila G. CsászárLaboratory of Molecular Structure and Dynamics, Institute of Chemistry, ELTE Eötvös Loránd University and MTA-ELTE Complex Chemical Systems Research GroupPázmány Péter sétány 1/AH-1117 BudapestHungary[email protected]Search for other works by this author on:Csaba FábriCsaba FábriLaboratory of Molecular Structure and Dynamics, Institute of Chemistry, ELTE Eötvös Loránd University and MTA-ELTE Complex Chemical Systems Research GroupPázmány Péter sétány 1/AH-1117 BudapestHungary[email protected]Search for other works by this author on:
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Chapter 5: From Nuclear Fluxes During Tunnelling to Electronic Fluxes During Charge Migrationp167-191ByDongming Jia;Dongming JiaState Key Laboratory of Quantum Optics and Quantum Optics Devices, Institute of Laser Spectroscopy, Shanxi University92 Wucheng RoadTaiyuan 030006China[email protected]Search for other works by this author on:Jörn Manz;Jörn ManzState Key Laboratory of Quantum Optics and Quantum Optics Devices, Institute of Laser Spectroscopy, Shanxi University92 Wucheng RoadTaiyuan 030006China[email protected]Institut für Chemie und Biochemie, Freie Universität BerlinTakustrasse 314195 BerlinGermanyCollaborative Innovation Center of Extreme Optics, Shanxi University92 Wucheng RoadTaiyuan 030006ChinaSearch for other works by this author on:Axel Schild;Axel SchildLaboratorium für Physikalische Chemie, Eidgenössische Technische HochschuleVladimir-Prelog-Weg 28093 ZürichSwitzerlandSearch for other works by this author on:Vít Svoboda;Vít SvobodaLaboratorium für Physikalische Chemie, Eidgenössische Technische HochschuleVladimir-Prelog-Weg 28093 ZürichSwitzerlandSearch for other works by this author on:Yonggang YangYonggang YangState Key Laboratory of Quantum Optics and Quantum Optics Devices, Institute of Laser Spectroscopy, Shanxi University92 Wucheng RoadTaiyuan 030006China[email protected]Collaborative Innovation Center of Extreme Optics, Shanxi University92 Wucheng RoadTaiyuan 030006ChinaSearch for other works by this author on:
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Chapter 6: Tunnelling and Parity Violation in Chiral and Achiral Molecules: Theory and High-resolution Spectroscopyp192-244ByGeorg SeyfangGeorg SeyfangSearch for other works by this author on:
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Chapter 7: Instanton Theory to Calculate Tunnelling Rates and Tunnelling Splittingsp245-260ByViktor Zaverkin;Viktor ZaverkinInstitute for Theoretical Chemistry, University of StuttgartPfaffenwaldring 5570569 StuttgartGermany[email protected]Search for other works by this author on:Johannes KästnerJohannes KästnerInstitute for Theoretical Chemistry, University of StuttgartPfaffenwaldring 5570569 StuttgartGermany[email protected]Search for other works by this author on:
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Chapter 8: Semiclassical Multidimensional Tunnelling Calculationsp261-282ByDonald G. TruhlarDonald G. TruhlarDepartment of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota207 Pleasant St. SEMinneapolisMN 55455-0431USA[email protected]Search for other works by this author on:
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Chapter 9: The Calculation of Tunnelling Splittings Illustrated on Malonaldehydep283-327ByDavid Ferro-Costas;David Ferro-CostasCentro Singular de Investigación en Química Biolóxica e Materiais Moleculares (CIQUS); Universidade de Santiago de Compostela15706Santiago de CompostelaSpain[email protected]Search for other works by this author on:Antonio Fernández-RamosAntonio Fernández-RamosCentro Singular de Investigación en Química Biolóxica e Materiais Moleculares (CIQUS); Universidade de Santiago de Compostela15706Santiago de CompostelaSpain[email protected]Search for other works by this author on:
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Chapter 10: Quantum-dynamical Calculation of Rate Constants in Polyatomic Reactions Employing the Quantum Transition State Conceptp328-376ByRalph WelschRalph WelschCenter for Free-Electron Laser Science, Deutsches Elektronen-SynchrotronNotkestr. 8522607 HamburgGermany[email protected]Search for other works by this author on:
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Chapter 11: Eigenstate Approaches for High Resolution Spectroscopy of Tunnelling in Small Molecular Systemsp377-398ByJoshua H. BarabanJoshua H. BarabanDepartment of Chemistry, Ben-Gurion University of the NegevBeer-Sheva 8410501Israel[email protected]Search for other works by this author on:
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Chapter 12: The Tunnelling Flight Timep399-424ByEli PollakEli PollakChemical and Biological Physics Department, Weizmann Institute of Science76100RehovothIsrael[email protected]Search for other works by this author on:
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