LEADER 05470nam 2200673 a 450 001 9910840999503321 005 20230617021417.0 010 $a1-280-52011-6 010 $a9786610520114 010 $a3-527-60496-0 010 $a3-527-60167-8 035 $a(CKB)1000000000019383 035 $a(EBL)481411 035 $a(OCoLC)68664072 035 $a(SSID)ssj0000116785 035 $a(PQKBManifestationID)11140078 035 $a(PQKBTitleCode)TC0000116785 035 $a(PQKBWorkID)10058552 035 $a(PQKB)11778864 035 $a(MiAaPQ)EBC481411 035 $a(EXLCZ)991000000000019383 100 $a20040928d2004 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 00$aCalculation of NMR and EPR parameters $etheory and applications /$f[edited by] Martin Kaupp, Michael Bu?hl, Vladimir G. Malkin 210 $aWeinheim $cWiley-VCH$dc2004 215 $a1 online resource (623 p.) 300 $aDescription based upon print version of record. 311 $a3-527-30779-6 320 $aIncludes bibliographical references and index. 327 $aCalculation of NMR and EPR Parameters; Contents; Foreword; List of Contributors; Part A Introductory Chapters; 1 Introduction: The Quantum Chemical Calculation of NMR and EPR Parameters; 2 Theory of NMR parameters. From Ramsey to Relativity, 1953 to 1983; 2.1 Introduction; 2.2 Spin-Spin Coupling; 2.3 Chemical Shifts; 2.4 General Aspects; 2.5 From 1983 to 2003; 3 Historical Aspects of EPR Parameter Calculations; 4 The Effective Spin Hamiltonian Concept from a Quantum Chemical Perspective; 5 Fundamentals of Nonrelativistic and Relativistic Theory of NMR and EPR Parameters; 5.1 Introduction 327 $a5.2 Classical Theory of the Interaction of a Charged Particle with an Electromagnetic Field5.3 Quantum Mechanical Hamiltonians in a Time-Independent Electromagnetic Field; 5.4 Perturbation Theory of Magnetic Effects; 5.5 Non-Relativistic Theory of EPR and NMR Parameters; 5.6 Relativistic Theory of Magnetic Properties; 5.7 The Leading Relativistic Corrections; 5.8 Concluding Remarks; Part B NMR Parameters, Methodological Aspects; 6 Chemical Shifts with Hartree-Fock and Density Functional Methods; 6.1 Introduction; 6.2 Linear Response and the Gauge Origin Problem 327 $a6.3 Determination of the First-Order Orbitals6.4 Distributed Gauge Origins, IGLO and GIAO Approaches; 6.5 Distributed Gauge Origins in Real Space, a "Continuous Set of Gauge Transformations"; 6.6 Beyond Pure Density Functional Theory; 6.7 Conclusions; 7 Spin-Spin Coupling Constants with HF and DFT Methods; 7.1 Introduction; 7.2 The Calculation of Indirect Nuclear Spin-Spin Coupling Constants; 7.3 Examples of Applications; 7.4 Conclusions; 8 Electron-Correlated Methods for the Calculation of NMR Chemical Shifts; 8.1 Introduction; 8.2 Theoretical Background 327 $a8.3 Electron-Correlated Treatment of NMR Chemical Shifts8.4 Special developments; 8.5 Numerical Results; 8.6 Summary and Outlook; 9 Semiempirical Methods for the Calculation of NMR Chemical Shifts; 9.1 Introduction; 9.2 Methods; 9.3 Representative Applications; 9.4 Concluding Remarks: Limitations of Semiempirical Methods for the Calculation of NMR Parameters; 10 Ro-Vibrational Corrections to NMR Parameters; 10.1 Introduction; 10.2 Perturbation Theory; 10.3 Other Approaches for Calculating Vibrationally Averaged NMR Properties; 10.4 Examples of Vibrational Contributions to NMR Properties 327 $a10.5 Summary11 Molecular Dynamics and NMR Parameter Calculations; 11.1 Introduction; 11.2 Methods; 11.3 Examples; 11.4 Summary and Conclusions; 12 Use of Continuum Solvent Models in Magnetic Resonance Parameter Calculations; 12.1 Introduction; 12.2 General Features of Continuum Models; 12.3 Applications of Continuum Models to the Prediction of NMR Parameters; 12.4 Applications of Continuum Models to the Prediction of EPR Parameters; 12.5 Conclusions; 13 Perturbational and ECP Calculation of Relativistic Effects in NMR Shielding and Spin-Spin Coupling; 13.1 Introduction 327 $a13.2 Nuclear Shielding and Spin-Spin Coupling 330 $aThis is the first book to present the necessary quantum chemical methods for both resonance types in one handy volume, emphasizing the crucial interrelation between NMR and EPR parameters from a computational and theoretical point of view.Here, readers are given a broad overview of all the pertinent topics, such as basic theory, methodic considerations, benchmark results and applications for both spectroscopy methods in such fields as biochemistry, bioinorganic chemistry as well as with different substance classes, including fullerenes, zeolites and transition metal compounds. The chapters 606 $aNuclear magnetic resonance spectroscopy 606 $aElectron paramagnetic resonance spectroscopy 606 $aQuantum chemistry 615 0$aNuclear magnetic resonance spectroscopy. 615 0$aElectron paramagnetic resonance spectroscopy. 615 0$aQuantum chemistry. 676 $a543 676 $a543.66 676 $a543/.66 701 $aKaupp$b Martin$0975546 701 $aBu?hl$b Michael$0975547 701 $aMalkin$b Vladimir G$0975548 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910840999503321 996 $aCalculation of NMR and EPR parameters$92221367 997 $aUNINA