LEADER 04768nam 22006135 450 001 9910300554503321 005 20200706143157.0 010 $a3-319-90781-6 024 7 $a10.1007/978-3-319-90781-9 035 $a(CKB)4100000004243968 035 $a(MiAaPQ)EBC5401112 035 $a(DE-He213)978-3-319-90781-9 035 $a(PPN)227406826 035 $a(EXLCZ)994100000004243968 100 $a20180524d2018 u| 0 101 0 $aeng 135 $aurcnu|||||||| 181 $ctxt$2rdacontent 182 $cc$2rdamedia 183 $acr$2rdacarrier 200 10$aClassical and Quantum Molecular Dynamics in NMR Spectra /$fby S?awomir Szyma?ski, Piotr Bernatowicz 205 $a1st ed. 2018. 210 1$aCham :$cSpringer International Publishing :$cImprint: Springer,$d2018. 215 $a1 online resource (405 pages) 311 $a3-319-90780-8 327 $a1 Introduction -- 2 Principles of NMR spectroscopy -- 3 NMR Spectroscopy and Molecular Dynamics - an Outlook -- 4 Nuclear spin relaxation effects in NMR spectra -- 5 Discrete Molecular Dynamics and NMR Line Shape Effects. Intramolecular Exchange -- 6 Discrete Molecular Dynamics and NMR Line Shape Effects. General Exchange -- 7 Rotational tunneling in stick NMR spectra of solids -- 8 Quantum molecular dynamics in liquid-phase NMR spectra -- 9 Quantum mechanical rate processes in NMR spectra -- A Selected properties of matrices -- B Derivation of a general DNMR lineshape equation -- C Nuclear permutation symmetry in NMR spectra. 330 $aThe book provides a detailed account of how condensed-phase molecular dynamics are reflected in the line shapes of NMR spectra. The theories establishing connections between random, time-dependent molecular processes and lineshape effects are exposed in depth. Special emphasis is placed on the theoretical aspects, involving in particular intermolecular processes in solution, and molecular symmetry issues. The Liouville super-operator formalism is briefly introduced and used wherever it is beneficial for the transparency of presentation. The proposed formal descriptions of the discussed problems are sufficiently detailed to be implemented on a computer. Practical applications of the theory in solid- and liquid-phase studies are illustrated with appropriate experimental examples, exposing the potential of the lineshape method in elucidating molecular dynamics NMR-observable molecular phenomena where quantization of the spatial nuclear degrees of freedom is crucial are addressed in the last part of the book. As an introduction to this exciting research field, selected aspects of the quantum mechanics of isolated systems undergoing rotational tunnelling are reviewed, together with some basic information about quantum systems interacting with their condensed environment. The quantum theory of rate processes evidenced in the NMR lineshapes of molecular rotors is presented, and illustrated with appropriate experimental examples from both solid- and liquid-phase spectra. In this context, the everlasting problem of the quantum-to-classical transition is discussed at a quantitative level. The book will be suitable for graduate students and new and practising researchers using NMR techniques. 606 $aSpectroscopy 606 $aMicroscopy 606 $aPhysics 606 $aSolid state physics 606 $aStatistical physics 606 $aSpectroscopy and Microscopy$3https://scigraph.springernature.com/ontologies/product-market-codes/P31090 606 $aNumerical and Computational Physics, Simulation$3https://scigraph.springernature.com/ontologies/product-market-codes/P19021 606 $aSpectroscopy/Spectrometry$3https://scigraph.springernature.com/ontologies/product-market-codes/C11020 606 $aSolid State Physics$3https://scigraph.springernature.com/ontologies/product-market-codes/P25013 606 $aStatistical Physics and Dynamical Systems$3https://scigraph.springernature.com/ontologies/product-market-codes/P19090 615 0$aSpectroscopy. 615 0$aMicroscopy. 615 0$aPhysics. 615 0$aSolid state physics. 615 0$aStatistical physics. 615 14$aSpectroscopy and Microscopy. 615 24$aNumerical and Computational Physics, Simulation. 615 24$aSpectroscopy/Spectrometry. 615 24$aSolid State Physics. 615 24$aStatistical Physics and Dynamical Systems. 676 $a543.0877 700 $aSzyma?ski$b S?awomir$4aut$4http://id.loc.gov/vocabulary/relators/aut$0833945 702 $aBernatowicz$b Piotr$4aut$4http://id.loc.gov/vocabulary/relators/aut 906 $aBOOK 912 $a9910300554503321 996 $aClassical and Quantum Molecular Dynamics in NMR Spectra$92544859 997 $aUNINA