Classical and quantum molecular dynamics in NMR spectra. ([2018])

• Record Type: Book
• Further Information: Note: Sławomir Szymański, Piotr Bernatowicz.
• Authors: Szymański, Sławomir; Bernatowicz, Piotr
• Contents: Intro; Preface; Contents; 1 Introduction; References; 2 Principles of NMR Spectroscopy; 2.1 Nuclear Magnetic Dipole Moment in an External Magnetic Field; 2.2 The Statistical Operator of One-Spin System; 2.3 A Single-Pulse Experiment of PFT NMR Spectroscopy in the Vector Model; 2.3.1 The Radiofrequency Pulse in the Rotating Frame; 2.3.2 The FID Signal; 2.3.3 The Quadrature Detection of the FID Signal; 2.3.4 The Spectrum; 2.3.5 Summary; 2.4 Coupled Spin Systems: NMR Spectra Beyond the Vector Model; 2.4.1 Multi-spin Systems; 2.4.2 Spin Hamiltonian of Coupled Multi-spin Systems. 2.4.3 The Spectrum of Coupled Multi-spin System. Part One2.4.4 The Notion of Quantum Coherence; 2.4.5 The Spectrum of Coupled Multi-spin System. Part Two; 2.4.6 Weakly Coupled Systems; 2.4.7 Molecular Symmetry in Spectra; 2.4.8 Magnetic Equivalence; 2.5 Introduction to Liouville Space Formalism; 2.5.1 One-Spin Systems; 2.5.2 Coupled Multi-spin Systems; 2.5.3 Operator Product Bases; 2.6 Remarks on the Solid State Systems; 2.6.1 Secular and Nonsecular Spin Interactions in Solids. CSA Tensor; 2.6.2 Secular Part of CSA Tensor. Angular Dependence; 2.6.3 Nuclei with Electric Quadrupole Moments. 2.6.4 Dipole Interactions2.6.5 Spin Systems with Different Anisotropic Interactions; 2.6.6 Single-Crystal Spectra; 2.6.7 Example of Bandshape Modeling in Wide-Line Spectra of Solids; 2.6.8 Wide-Line Spectra of Powders; 2.6.9 Magic Angle Spinning Spectra of Powders; 2.7 Spin Echo; 2.8 Two Dimensional Spectra; References; 3 NMR Spectroscopy and Molecular Dynamics -- An Outlook; 3.1 Nuclear Spin Relaxation and Molecular Motion. Introductory Remarks; 3.1.1 Semiclassical Approach; 3.1.2 Quantum Mechanical Approach; 3.1.3 Justification of the Bloch Equations. 3.1.4 Explicit Evaluation of Relaxation Rates for CSA Interactions3.1.5 Nuclear Spin Interactions Leading to Relaxation. Temperature Effects; 3.1.6 More on Dipolar Relaxation. Nuclear Overhauser Effect; 3.2 Dynamic Line Shape Effects in the Vector Model; 3.2.1 Stochastic Picture; 3.2.2 Heuristic Approach; 3.2.3 The FID Signal and the Line Shape Equation; 3.2.4 The Pulse Offset Effects; 3.2.5 DNMR Spectra of Solids and the Vector Model; 3.2.6 Selective Population Inversion; 3.2.7 EXSY -- A 2D Experiment; References; 4 Nuclear Spin Relaxation Effects in NMR Spectra; 4.1 Theory. 4.1.1 Irreducible Spherical Tensor Description of Anisotropic Interactions4.1.2 Derivation of BWR Relaxation Matrix; 4.1.3 Heteronuclear Systems; 4.1.4 General Properties of the BWR Relaxation Matrix; 4.2 Molecular Tumbling in Isotropic Fluids; 4.2.1 Angular Correlation Functions in Rotational Diffusion Model; 4.2.2 BWR Relaxation Matrix in Isotropic Systems; 4.2.3 Local Dynamics. Other Models of Molecular Motion; 4.3 Nuclear Permutation and Magnetic Equivalence Symmetries; 4.3.1 Permutation Symmetry in Liouville Space. Macroscopic Symmetry; 4.3.2 Microscopic Symmetry.
• Publisher Details: Cham, Switzerland : Springer
• Publication Date: 2018
• Copyright Date: 2018
• Extent: 1 online resource
• Subjects: 543.66; Physics; Nuclear magnetic resonance spectroscopy; Molecular dynamics; Quantum chemistry; Spectroscopy; Statistical physics; SCIENCE -- Chemistry -- Analytic; Molecular dynamics; Nuclear magnetic resonance spectroscopy; Quantum chemistry; Science -- Mathematical Physics; Science -- Spectroscopy & Spectrum Analysis; Science -- Solid State Physics; Mathematical physics; Spectrum analysis, spectrochemistry, mass spectrometry; Statistical physics; Statistical Physics and Dynamical Systems; Electronic books
• Languages: English
• ISBNs: 9783319907819; 3319907816
• Related ISBNs: 9783319907802; 3319907808
• Notes: Note: Includes bibliographical references and index.; Note: Online resource; title from PDF title page (EBSCO, viewed May 30, 2018).
• Access Rights: Legal Deposit; Only available on premises controlled by the deposit library and to one user at any one time; The Legal Deposit Libraries (Non-Print Works) Regulations (UK).
• Access Usage: Restricted: Printing from this resource is governed by The Legal Deposit Libraries (Non-Print Works) Regulations (UK) and UK copyright law currently in force.