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Calculation of NMR and EPR parameters [[electronic resource] ] : theory and applications / / [edited by] Martin Kaupp, Michael Bühl, Vladimir G. Malkin
| Calculation of NMR and EPR parameters [[electronic resource] ] : theory and applications / / [edited by] Martin Kaupp, Michael Bühl, Vladimir G. Malkin |
| Pubbl/distr/stampa | Weinheim, : Wiley-VCH, c2004 |
| Descrizione fisica | 1 online resource (623 p.) |
| Disciplina |
543
543.66 543/.66 |
| Altri autori (Persone) |
KauppMartin
BühlMichael MalkinVladimir G |
| Soggetto topico |
Nuclear magnetic resonance spectroscopy
Electron paramagnetic resonance spectroscopy Quantum chemistry |
| Soggetto genere / forma | Electronic books. |
| ISBN |
1-280-52011-6
9786610520114 3-527-60496-0 3-527-60167-8 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Calculation 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
5.2 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 6.3 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 8.3 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 10.5 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 13.2 Nuclear Shielding and Spin-Spin Coupling |
| Record Nr. | UNINA-9910146236303321 |
| Weinheim, : Wiley-VCH, c2004 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Calculation of NMR and EPR parameters [[electronic resource] ] : theory and applications / / [edited by] Martin Kaupp, Michael Bühl, Vladimir G. Malkin
| Calculation of NMR and EPR parameters [[electronic resource] ] : theory and applications / / [edited by] Martin Kaupp, Michael Bühl, Vladimir G. Malkin |
| Pubbl/distr/stampa | Weinheim, : Wiley-VCH, c2004 |
| Descrizione fisica | 1 online resource (623 p.) |
| Disciplina |
543
543.66 543/.66 |
| Altri autori (Persone) |
KauppMartin
BühlMichael MalkinVladimir G |
| Soggetto topico |
Nuclear magnetic resonance spectroscopy
Electron paramagnetic resonance spectroscopy Quantum chemistry |
| ISBN |
1-280-52011-6
9786610520114 3-527-60496-0 3-527-60167-8 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Calculation 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
5.2 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 6.3 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 8.3 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 10.5 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 13.2 Nuclear Shielding and Spin-Spin Coupling |
| Record Nr. | UNISA-996204187803316 |
| Weinheim, : Wiley-VCH, c2004 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. di Salerno | ||
| ||
Calculation of NMR and EPR parameters [[electronic resource] ] : theory and applications / / [edited by] Martin Kaupp, Michael Bühl, Vladimir G. Malkin
| Calculation of NMR and EPR parameters [[electronic resource] ] : theory and applications / / [edited by] Martin Kaupp, Michael Bühl, Vladimir G. Malkin |
| Pubbl/distr/stampa | Weinheim, : Wiley-VCH, c2004 |
| Descrizione fisica | 1 online resource (623 p.) |
| Disciplina |
543
543.66 543/.66 |
| Altri autori (Persone) |
KauppMartin
BühlMichael MalkinVladimir G |
| Soggetto topico |
Nuclear magnetic resonance spectroscopy
Electron paramagnetic resonance spectroscopy Quantum chemistry |
| ISBN |
1-280-52011-6
9786610520114 3-527-60496-0 3-527-60167-8 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Calculation 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
5.2 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 6.3 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 8.3 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 10.5 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 13.2 Nuclear Shielding and Spin-Spin Coupling |
| Record Nr. | UNINA-9910830592503321 |
| Weinheim, : Wiley-VCH, c2004 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||