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Computational spectroscopy [[electronic resource] ] : methods, experiments and applications / / edited by Jorg Grunenberg
| Computational spectroscopy [[electronic resource] ] : methods, experiments and applications / / edited by Jorg Grunenberg |
| Edizione | [4th ed.] |
| Pubbl/distr/stampa | Weinheim, : Wiley-VCH |
| Descrizione fisica | 1 online resource (434 p.) |
| Disciplina | 543.5 |
| Altri autori (Persone) | GrunenbergJörg |
| Soggetto topico |
Molecular spectroscopy - Data processing
Spectrum analysis - Data processing |
| Soggetto genere / forma | Electronic books. |
| ISBN |
3-527-64362-1
1-282-84956-5 9786612849565 3-527-63327-8 3-527-63328-6 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Computational Spectroscopy: Methods, Experiments and Applications; Contents; Preface; List of Contributors; 1 Concepts in Computational Spectrometry: the Quantum and Chemistry; 1.1 Introduction; 1.2 Quantum Laws, or the Laws of Discreteness; 1.3 Quantum Theories of a Harmonic Oscillator; 1.3.1 Matrix Mechanics; 1.3.2 Wave Mechanics; 1.3.3 Dirac.s Operators for Creation and Destruction; 1.3.4 Discussion of Quantum Theories in Relation to an Harmonic Oscillator; 1.4 Diatomic Molecule as Anharmonic Oscillator; 1.5 Quantum Mechanics and Molecular Structure; 1.6 Conclusions; References
2 Computational NMR Spectroscopy2.1 Introduction; 2.2 NMR Properties; 2.3 Chemical Shifts; 2.4 NICS and Aromaticity; 2.5 Spin-Spin Coupling Constants; 2.6 Solvent Effects; 2.7 Conclusions; 2.8 The Problem of the Error in Theoretical Calculations of Chemical Shifts and Coupling Constants; References; 3 Calculation of Magnetic Tensors and EPR Spectra for Free Radicals in Different Environments; 3.1 Introduction; 3.2 The General Model; 3.3 Spin Hamiltonian, g-Tensor, Hyperfine Coupling Constants, and Zero-Field Splitting; 3.3.1 The Spin Hamiltonian; 3.3.2 Electronic Structure Theory 3.3.3 Additional Terms in the Hamiltonian3.3.4 Linear Response Theory; 3.3.5 Linear Response Equations for Spin Hamiltonian Parameters; 3.3.6 Computational Aspects: Functionals and Basis Sets; 3.4 Stereoelectronic, Environmental, and Dynamical Effects; 3.4.1 Structures and Magnetic Parameters; 3.4.2 Environmental Effects; 3.4.3 Short-Time Dynamical Effects; 3.5 Line Shapes; 3.6 Concluding Remarks; References; 4 Generalization of the Badger Rule Based on the Use of Adiabatic Vibrational Modes; 4.1 Introduction; 4.2 Applicability of Badger-Type Relationships in the Case of Diatomic Molecules 4.3 Dissection of a Polyatomic Molecule into a Collection of Quasi-Diatomic Molecules: Local Vibrational Modes4.3.1 Localized Vibrational Modes; 4.3.2 The Adiabatic Internal Coordinate Modes; 4.3.3 Properties of Adiabatic Internal Coordinate Modes; 4.3.4 Characterization of Normal Modes in Terms of AICoMs; 4.3.5 Advantages of AICoMs; 4.4 Local Mode Properties Obtained from Experiment; 4.4.1 Isolated Stretching Modes; 4.4.2 Local Mode Frequencies from Overtone Spectroscopy; 4.4.3 Local Mode Information via an Averaging of Frequencies: Intrinsic Frequencies; 4.4.4 Compliance Force Constants 4.5 Badger-type Relationships for Polyatomic Molecules4.6 Conclusions; References; 5 The Simulation of UV-Vis Spectroscopy with Computational Methods; 5.1 Introduction; 5.2 Quantum Mechanical Methods; 5.3 Modeling Solvent Effects; 5.4 Toward the Simulation of UV-Vis Spectra; 5.5 Some Numerical Examples; 5.6 Conclusions and Perspectives; References; 6 Nonadiabatic Calculation of Dipole Moments; 6.1 Introduction; 6.2 The Molecular Hamiltonian; 6.3 Symmetry; 6.4 The Hellmann-Feynman Theorem; 6.5 The Born-Oppenheimer Approximation; 6.6 Interaction between a Molecule and an External Field 6.7 Experimental Measurements of Dipole Moments |
| Record Nr. | UNINA-9910140766603321 |
| Weinheim, : Wiley-VCH | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Computational spectroscopy [[electronic resource] ] : methods, experiments and applications / / edited by Jorg Grunenberg
| Computational spectroscopy [[electronic resource] ] : methods, experiments and applications / / edited by Jorg Grunenberg |
| Edizione | [4th ed.] |
| Pubbl/distr/stampa | Weinheim, : Wiley-VCH |
| Descrizione fisica | 1 online resource (434 p.) |
| Disciplina | 543.5 |
| Altri autori (Persone) | GrunenbergJörg |
| Soggetto topico |
Molecular spectroscopy - Data processing
Spectrum analysis - Data processing |
| ISBN |
3-527-64362-1
1-282-84956-5 9786612849565 3-527-63327-8 3-527-63328-6 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Computational Spectroscopy: Methods, Experiments and Applications; Contents; Preface; List of Contributors; 1 Concepts in Computational Spectrometry: the Quantum and Chemistry; 1.1 Introduction; 1.2 Quantum Laws, or the Laws of Discreteness; 1.3 Quantum Theories of a Harmonic Oscillator; 1.3.1 Matrix Mechanics; 1.3.2 Wave Mechanics; 1.3.3 Dirac.s Operators for Creation and Destruction; 1.3.4 Discussion of Quantum Theories in Relation to an Harmonic Oscillator; 1.4 Diatomic Molecule as Anharmonic Oscillator; 1.5 Quantum Mechanics and Molecular Structure; 1.6 Conclusions; References
2 Computational NMR Spectroscopy2.1 Introduction; 2.2 NMR Properties; 2.3 Chemical Shifts; 2.4 NICS and Aromaticity; 2.5 Spin-Spin Coupling Constants; 2.6 Solvent Effects; 2.7 Conclusions; 2.8 The Problem of the Error in Theoretical Calculations of Chemical Shifts and Coupling Constants; References; 3 Calculation of Magnetic Tensors and EPR Spectra for Free Radicals in Different Environments; 3.1 Introduction; 3.2 The General Model; 3.3 Spin Hamiltonian, g-Tensor, Hyperfine Coupling Constants, and Zero-Field Splitting; 3.3.1 The Spin Hamiltonian; 3.3.2 Electronic Structure Theory 3.3.3 Additional Terms in the Hamiltonian3.3.4 Linear Response Theory; 3.3.5 Linear Response Equations for Spin Hamiltonian Parameters; 3.3.6 Computational Aspects: Functionals and Basis Sets; 3.4 Stereoelectronic, Environmental, and Dynamical Effects; 3.4.1 Structures and Magnetic Parameters; 3.4.2 Environmental Effects; 3.4.3 Short-Time Dynamical Effects; 3.5 Line Shapes; 3.6 Concluding Remarks; References; 4 Generalization of the Badger Rule Based on the Use of Adiabatic Vibrational Modes; 4.1 Introduction; 4.2 Applicability of Badger-Type Relationships in the Case of Diatomic Molecules 4.3 Dissection of a Polyatomic Molecule into a Collection of Quasi-Diatomic Molecules: Local Vibrational Modes4.3.1 Localized Vibrational Modes; 4.3.2 The Adiabatic Internal Coordinate Modes; 4.3.3 Properties of Adiabatic Internal Coordinate Modes; 4.3.4 Characterization of Normal Modes in Terms of AICoMs; 4.3.5 Advantages of AICoMs; 4.4 Local Mode Properties Obtained from Experiment; 4.4.1 Isolated Stretching Modes; 4.4.2 Local Mode Frequencies from Overtone Spectroscopy; 4.4.3 Local Mode Information via an Averaging of Frequencies: Intrinsic Frequencies; 4.4.4 Compliance Force Constants 4.5 Badger-type Relationships for Polyatomic Molecules4.6 Conclusions; References; 5 The Simulation of UV-Vis Spectroscopy with Computational Methods; 5.1 Introduction; 5.2 Quantum Mechanical Methods; 5.3 Modeling Solvent Effects; 5.4 Toward the Simulation of UV-Vis Spectra; 5.5 Some Numerical Examples; 5.6 Conclusions and Perspectives; References; 6 Nonadiabatic Calculation of Dipole Moments; 6.1 Introduction; 6.2 The Molecular Hamiltonian; 6.3 Symmetry; 6.4 The Hellmann-Feynman Theorem; 6.5 The Born-Oppenheimer Approximation; 6.6 Interaction between a Molecule and an External Field 6.7 Experimental Measurements of Dipole Moments |
| Record Nr. | UNINA-9910830537003321 |
| Weinheim, : Wiley-VCH | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Computational spectroscopy : methods, experiments and applications / / edited by Jorg Grunenberg
| Computational spectroscopy : methods, experiments and applications / / edited by Jorg Grunenberg |
| Edizione | [4th ed.] |
| Pubbl/distr/stampa | Weinheim, : Wiley-VCH |
| Descrizione fisica | 1 online resource (434 p.) |
| Disciplina | 543.5 |
| Altri autori (Persone) | GrunenbergJörg |
| Soggetto topico |
Molecular spectroscopy - Data processing
Spectrum analysis - Data processing |
| ISBN |
9786612849565
9783527643622 3527643621 9781282849563 1282849565 9783527633272 3527633278 9783527633289 3527633286 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Computational Spectroscopy: Methods, Experiments and Applications; Contents; Preface; List of Contributors; 1 Concepts in Computational Spectrometry: the Quantum and Chemistry; 1.1 Introduction; 1.2 Quantum Laws, or the Laws of Discreteness; 1.3 Quantum Theories of a Harmonic Oscillator; 1.3.1 Matrix Mechanics; 1.3.2 Wave Mechanics; 1.3.3 Dirac.s Operators for Creation and Destruction; 1.3.4 Discussion of Quantum Theories in Relation to an Harmonic Oscillator; 1.4 Diatomic Molecule as Anharmonic Oscillator; 1.5 Quantum Mechanics and Molecular Structure; 1.6 Conclusions; References
2 Computational NMR Spectroscopy2.1 Introduction; 2.2 NMR Properties; 2.3 Chemical Shifts; 2.4 NICS and Aromaticity; 2.5 Spin-Spin Coupling Constants; 2.6 Solvent Effects; 2.7 Conclusions; 2.8 The Problem of the Error in Theoretical Calculations of Chemical Shifts and Coupling Constants; References; 3 Calculation of Magnetic Tensors and EPR Spectra for Free Radicals in Different Environments; 3.1 Introduction; 3.2 The General Model; 3.3 Spin Hamiltonian, g-Tensor, Hyperfine Coupling Constants, and Zero-Field Splitting; 3.3.1 The Spin Hamiltonian; 3.3.2 Electronic Structure Theory 3.3.3 Additional Terms in the Hamiltonian3.3.4 Linear Response Theory; 3.3.5 Linear Response Equations for Spin Hamiltonian Parameters; 3.3.6 Computational Aspects: Functionals and Basis Sets; 3.4 Stereoelectronic, Environmental, and Dynamical Effects; 3.4.1 Structures and Magnetic Parameters; 3.4.2 Environmental Effects; 3.4.3 Short-Time Dynamical Effects; 3.5 Line Shapes; 3.6 Concluding Remarks; References; 4 Generalization of the Badger Rule Based on the Use of Adiabatic Vibrational Modes; 4.1 Introduction; 4.2 Applicability of Badger-Type Relationships in the Case of Diatomic Molecules 4.3 Dissection of a Polyatomic Molecule into a Collection of Quasi-Diatomic Molecules: Local Vibrational Modes4.3.1 Localized Vibrational Modes; 4.3.2 The Adiabatic Internal Coordinate Modes; 4.3.3 Properties of Adiabatic Internal Coordinate Modes; 4.3.4 Characterization of Normal Modes in Terms of AICoMs; 4.3.5 Advantages of AICoMs; 4.4 Local Mode Properties Obtained from Experiment; 4.4.1 Isolated Stretching Modes; 4.4.2 Local Mode Frequencies from Overtone Spectroscopy; 4.4.3 Local Mode Information via an Averaging of Frequencies: Intrinsic Frequencies; 4.4.4 Compliance Force Constants 4.5 Badger-type Relationships for Polyatomic Molecules4.6 Conclusions; References; 5 The Simulation of UV-Vis Spectroscopy with Computational Methods; 5.1 Introduction; 5.2 Quantum Mechanical Methods; 5.3 Modeling Solvent Effects; 5.4 Toward the Simulation of UV-Vis Spectra; 5.5 Some Numerical Examples; 5.6 Conclusions and Perspectives; References; 6 Nonadiabatic Calculation of Dipole Moments; 6.1 Introduction; 6.2 The Molecular Hamiltonian; 6.3 Symmetry; 6.4 The Hellmann-Feynman Theorem; 6.5 The Born-Oppenheimer Approximation; 6.6 Interaction between a Molecule and an External Field 6.7 Experimental Measurements of Dipole Moments |
| Record Nr. | UNINA-9911019830803321 |
| Weinheim, : Wiley-VCH | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Symmetry representations of molecular vibrations / / M. A. Wahab
| Symmetry representations of molecular vibrations / / M. A. Wahab |
| Autore | Wahab M. A. |
| Pubbl/distr/stampa | Singapore : , : Springer, , [2022] |
| Descrizione fisica | 1 online resource (300 pages) |
| Disciplina | 539.6 |
| Collana | Springer Series in Chemical Physics |
| Soggetto topico |
Molecular spectroscopy
Molecular spectroscopy - Data processing |
| ISBN |
9789811928024
9789811928017 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Intro -- Preface -- The Electromagnetic Spectrum -- Contents -- About the Author -- 1 Molecular and Crystal Symmetries -- 1.1 Introduction -- 1.2 Symmetry Elements -- 1.3 Symmetry Operations -- 1.4 Molecular Symmetries -- 1.5 Elements of Matrices -- 1.6 Matrix Representation of Symmetry Operations -- 1.7 Molecular Point Groups -- 1.8 Determination of Molecular Point Groups -- 1.9 Crystallographic Point Groups -- 1.10 Point Group Notations -- 1.11 Summary -- 2 Elements of Group Theory and Multiplication Tables -- 2.1 Introduction -- 2.2 Elements of Group Theory -- 2.3 Classifications of Crystallographic Point Groups -- 2.4 Construction of Group Multiplication Tables of 32 Point Groups -- 2.5 Summary -- Appendix -- Group Multiplication Tables of 32 Point Groups -- 3 Orthogonality Theorem and Character Tables -- 3.1 Introduction -- 3.2 Representations -- 3.3 Orthogonality Theorem -- 3.4 Properties of Irreducible Representation -- 3.5 Parts of a Character Table -- 3.6 Characters of Representations in Point Groups -- 3.7 Construction of Character Tables -- 3.8 Mulliken Symbols -- 3.9 Transformation Properties -- 3.10 Summary -- Appendix: Character Tables -- Character Tables for Some Important Point Groups using Schoenflies Notation -- Character Tables for Linear Molecules -- 4 Normal Modes of Molecular Vibrations -- 4.1 Introduction -- 4.2 Molecular Motions -- 4.3 Relationship Between Reducible and Irreducible Representations -- 4.4 Characters of Matrices of Some Fundamental Symmetry Operations -- 4.5 Determination of Overall Reducible Representation of Nonlinear Molecules -- 4.6 Representations of Vibrational Modes of Nonlinear Molecules -- 4.7 Vibrational Modes in Some Nonlinear Molecules -- 4.8 Vibrational Modes in Some Linear Molecules -- 4.9 Summary -- 5 Vibrational Spectroscopy of Molecules -- 5.1 Introduction.
5.2 Some Useful Observations Concerning Molecular Vibrations -- 5.3 General Survey of Vibrational Spectroscopy -- 5.4 Infrared (IR) Spectral Region -- 5.5 Theory of IR Absorption -- 5.6 Infrared (IR) Spectrometer -- 5.7 Fourier Transform Infrared (FTIR) Spectroscopy -- 5.8 Role of Functional Groups in Vibrational Spectroscopy -- 5.9 Nomenclature of Internal Modes of Vibration -- 5.10 Theory of Raman Scattering -- 5.11 Raman Spectrometer -- 5.12 Fourier Transform (FT) Raman Spectrometer -- 5.13 Symmetry Based on Some Useful General Conclusions -- 5.14 Determination of Molecular Structures Using IR and Raman Results -- 5.15 Correlation Between Super Group-Subgroup Species -- 5.16 Summary -- Bibliography -- Index -- Untitled. |
| Record Nr. | UNINA-9910595051603321 |
Wahab M. A.
|
||
| Singapore : , : Springer, , [2022] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Symmetry representations of molecular vibrations / / M. A. Wahab
| Symmetry representations of molecular vibrations / / M. A. Wahab |
| Autore | Wahab M. A. |
| Pubbl/distr/stampa | Singapore : , : Springer, , [2022] |
| Descrizione fisica | 1 online resource (300 pages) |
| Disciplina | 539.6 |
| Collana | Springer Series in Chemical Physics |
| Soggetto topico |
Molecular spectroscopy
Molecular spectroscopy - Data processing |
| ISBN |
9789811928024
9789811928017 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Intro -- Preface -- The Electromagnetic Spectrum -- Contents -- About the Author -- 1 Molecular and Crystal Symmetries -- 1.1 Introduction -- 1.2 Symmetry Elements -- 1.3 Symmetry Operations -- 1.4 Molecular Symmetries -- 1.5 Elements of Matrices -- 1.6 Matrix Representation of Symmetry Operations -- 1.7 Molecular Point Groups -- 1.8 Determination of Molecular Point Groups -- 1.9 Crystallographic Point Groups -- 1.10 Point Group Notations -- 1.11 Summary -- 2 Elements of Group Theory and Multiplication Tables -- 2.1 Introduction -- 2.2 Elements of Group Theory -- 2.3 Classifications of Crystallographic Point Groups -- 2.4 Construction of Group Multiplication Tables of 32 Point Groups -- 2.5 Summary -- Appendix -- Group Multiplication Tables of 32 Point Groups -- 3 Orthogonality Theorem and Character Tables -- 3.1 Introduction -- 3.2 Representations -- 3.3 Orthogonality Theorem -- 3.4 Properties of Irreducible Representation -- 3.5 Parts of a Character Table -- 3.6 Characters of Representations in Point Groups -- 3.7 Construction of Character Tables -- 3.8 Mulliken Symbols -- 3.9 Transformation Properties -- 3.10 Summary -- Appendix: Character Tables -- Character Tables for Some Important Point Groups using Schoenflies Notation -- Character Tables for Linear Molecules -- 4 Normal Modes of Molecular Vibrations -- 4.1 Introduction -- 4.2 Molecular Motions -- 4.3 Relationship Between Reducible and Irreducible Representations -- 4.4 Characters of Matrices of Some Fundamental Symmetry Operations -- 4.5 Determination of Overall Reducible Representation of Nonlinear Molecules -- 4.6 Representations of Vibrational Modes of Nonlinear Molecules -- 4.7 Vibrational Modes in Some Nonlinear Molecules -- 4.8 Vibrational Modes in Some Linear Molecules -- 4.9 Summary -- 5 Vibrational Spectroscopy of Molecules -- 5.1 Introduction.
5.2 Some Useful Observations Concerning Molecular Vibrations -- 5.3 General Survey of Vibrational Spectroscopy -- 5.4 Infrared (IR) Spectral Region -- 5.5 Theory of IR Absorption -- 5.6 Infrared (IR) Spectrometer -- 5.7 Fourier Transform Infrared (FTIR) Spectroscopy -- 5.8 Role of Functional Groups in Vibrational Spectroscopy -- 5.9 Nomenclature of Internal Modes of Vibration -- 5.10 Theory of Raman Scattering -- 5.11 Raman Spectrometer -- 5.12 Fourier Transform (FT) Raman Spectrometer -- 5.13 Symmetry Based on Some Useful General Conclusions -- 5.14 Determination of Molecular Structures Using IR and Raman Results -- 5.15 Correlation Between Super Group-Subgroup Species -- 5.16 Summary -- Bibliography -- Index -- Untitled. |
| Record Nr. | UNISA-996490351403316 |
|
Wahab M. A.
|
||
| Singapore : , : Springer, , [2022] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. di Salerno | ||
| ||
