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Atoms, molecules and clusters in electric fields : theoretical approaches to the calculation of electric polarizability / / editor, George Maroulis
| Atoms, molecules and clusters in electric fields : theoretical approaches to the calculation of electric polarizability / / editor, George Maroulis |
| Pubbl/distr/stampa | London : , : Imperial College Press, , [2006] |
| Descrizione fisica | 1 online resource (693 p.) |
| Disciplina | 539.7 |
| Collana | Series in computational, numerical and mathematical methods in sciences and engineering |
| Soggetto topico |
Polarizability (Electricity)
Atoms Molecules Atomic spectroscopy Cluster theory (Nuclear physics) Collision spectroscopy |
| Soggetto genere / forma | Electronic books. |
| ISBN |
1-281-86738-1
9786611867386 1-86094-886-3 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Preface; Contents; 1 Atomic Static Dipole Polarizabilites; 1 Introduction; 2 Theory; 3 Hydrogenic Systems; 4 Multi-Electron Atoms. The Static Dipole Polarizabilities from Z=1 to 119; 5 Trends and Correlation with other Properties; 6 Atomic Dipole Polarizabilities from Density Functional Theory; 7 Conclusion; Acknowledgment; References; 2 First-Order ZPVA Correction to First Hyperpolarizabilities of Mono-Substituted Benzene Molecules; 1 Introduction; 2 Methodology; 3 Applications; Acknowledgment; References; 3 Polarizability and Hyperpolarizability in Small Silicon Clusters; 1 Introduction
2 Computational methodology 3 Results and discussion; 4 Conclusions; Acknowledgments; References; 4 Theoretical Calculations of the Static Dipole Polarizability of Atoms and Small Atomic Clusters; 1 Introduction; 2 Theory; 3 Results and Discussion; 4 Concluding Remarks and Outlook; References; 5 Elongation Method for Polymers and Its Application to Nonlinear Optics; 1 Introduction; 2 The elongation method; 3 Applications of the elongation method; 4 Toward Linear Scaling; 5 Application of the elongation method to nonlinear optics; 6 Summary and future prospects; Acknowledgments; References 6 Responses of Molecular Vibrations to Intermolecular Electrostatic Interactions and their Effects on Vibrational Spectroscopic Features1 Introduction; 2 Basic Formulas; 3 Structural Changes Induced by Electric Field and Their Consequences in Vibrational Properties; 4 Modulation of the Electric Fields in Liquids: Field-Modulating Modes (FMMs); 5 Effect of Electrostatic Interactions on the Low-Frequency Vibrational Spectra of Liquids; 6 How to Recognize the Vibrational Modes with Large Effects of Electrostatic Interactions: Intensity-Carrying Modes (ICMs) 7 Electrostatic Vibrational Coupling between Molecules: Transition Dipole Coupling (TDC)8 Conclusions; Acknowledgments; References; 7 The (Hyper)polarizabilities of Liquid Water Modeled Using Coupled Cluster/Molecular Mechanics Response Theory Methods; 1 Introduction; 2 Coupled Cluster Theory for States in Vacuum; 3 Solvent Models; 4 Response Theory and Molecular Properties for Solvated Molecules; 5 Electric Properties of Molecules in Condensed Phases; 6 Conclusions; Acknowledgments; References 8 The Discrete Solvent Reaction Field Model: A Quantum Mechanics/Molecular Mechanics Model for Calculating Nonlinear Optical Properties of Molecules in Condensed Phase1 Introduction; 2 The discrete solvent reaction field model; 3 Calculating macroscopic and microscopic properties with a QM/MM model; 4 Selected applications; 5 Summary and Outlook; References; 9 Extraordinary First Hyperpolarizabilities from Loosely Bound Electron in Dipole-Bound Anions: (HF)N- (N = 2 3 4); 1 Introduction; 2 Calculational methods and numerical results; 3 Conclusion; Acknowledgments; References 10 Third-Order Nonlinear Optical Properties of Open-Shell and/or Charged Molecular Systems |
| Record Nr. | UNINA-9910451907203321 |
| London : , : Imperial College Press, , [2006] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Atoms, molecules and clusters in electric fields : theoretical approaches to the calculation of electric polarizability / / editor, George Maroulis
| Atoms, molecules and clusters in electric fields : theoretical approaches to the calculation of electric polarizability / / editor, George Maroulis |
| Pubbl/distr/stampa | London : , : Imperial College Press, , [2006] |
| Descrizione fisica | 1 online resource (693 p.) |
| Disciplina | 539.7 |
| Collana | Series in computational, numerical and mathematical methods in sciences and engineering |
| Soggetto topico |
Polarizability (Electricity)
Atoms Molecules Atomic spectroscopy Cluster theory (Nuclear physics) Collision spectroscopy |
| ISBN |
1-281-86738-1
9786611867386 1-86094-886-3 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Preface; Contents; 1 Atomic Static Dipole Polarizabilites; 1 Introduction; 2 Theory; 3 Hydrogenic Systems; 4 Multi-Electron Atoms. The Static Dipole Polarizabilities from Z=1 to 119; 5 Trends and Correlation with other Properties; 6 Atomic Dipole Polarizabilities from Density Functional Theory; 7 Conclusion; Acknowledgment; References; 2 First-Order ZPVA Correction to First Hyperpolarizabilities of Mono-Substituted Benzene Molecules; 1 Introduction; 2 Methodology; 3 Applications; Acknowledgment; References; 3 Polarizability and Hyperpolarizability in Small Silicon Clusters; 1 Introduction
2 Computational methodology 3 Results and discussion; 4 Conclusions; Acknowledgments; References; 4 Theoretical Calculations of the Static Dipole Polarizability of Atoms and Small Atomic Clusters; 1 Introduction; 2 Theory; 3 Results and Discussion; 4 Concluding Remarks and Outlook; References; 5 Elongation Method for Polymers and Its Application to Nonlinear Optics; 1 Introduction; 2 The elongation method; 3 Applications of the elongation method; 4 Toward Linear Scaling; 5 Application of the elongation method to nonlinear optics; 6 Summary and future prospects; Acknowledgments; References 6 Responses of Molecular Vibrations to Intermolecular Electrostatic Interactions and their Effects on Vibrational Spectroscopic Features1 Introduction; 2 Basic Formulas; 3 Structural Changes Induced by Electric Field and Their Consequences in Vibrational Properties; 4 Modulation of the Electric Fields in Liquids: Field-Modulating Modes (FMMs); 5 Effect of Electrostatic Interactions on the Low-Frequency Vibrational Spectra of Liquids; 6 How to Recognize the Vibrational Modes with Large Effects of Electrostatic Interactions: Intensity-Carrying Modes (ICMs) 7 Electrostatic Vibrational Coupling between Molecules: Transition Dipole Coupling (TDC)8 Conclusions; Acknowledgments; References; 7 The (Hyper)polarizabilities of Liquid Water Modeled Using Coupled Cluster/Molecular Mechanics Response Theory Methods; 1 Introduction; 2 Coupled Cluster Theory for States in Vacuum; 3 Solvent Models; 4 Response Theory and Molecular Properties for Solvated Molecules; 5 Electric Properties of Molecules in Condensed Phases; 6 Conclusions; Acknowledgments; References 8 The Discrete Solvent Reaction Field Model: A Quantum Mechanics/Molecular Mechanics Model for Calculating Nonlinear Optical Properties of Molecules in Condensed Phase1 Introduction; 2 The discrete solvent reaction field model; 3 Calculating macroscopic and microscopic properties with a QM/MM model; 4 Selected applications; 5 Summary and Outlook; References; 9 Extraordinary First Hyperpolarizabilities from Loosely Bound Electron in Dipole-Bound Anions: (HF)N- (N = 2 3 4); 1 Introduction; 2 Calculational methods and numerical results; 3 Conclusion; Acknowledgments; References 10 Third-Order Nonlinear Optical Properties of Open-Shell and/or Charged Molecular Systems |
| Record Nr. | UNINA-9910778371903321 |
| London : , : Imperial College Press, , [2006] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Atoms, molecules and clusters in electric fields : theoretical approaches to the calculation of electric polarizability / / editor, George Maroulis
| Atoms, molecules and clusters in electric fields : theoretical approaches to the calculation of electric polarizability / / editor, George Maroulis |
| Pubbl/distr/stampa | London : , : Imperial College Press, , [2006] |
| Descrizione fisica | 1 online resource (693 p.) |
| Disciplina | 539.7 |
| Collana | Series in computational, numerical and mathematical methods in sciences and engineering |
| Soggetto topico |
Polarizability (Electricity)
Atoms Molecules Atomic spectroscopy Cluster theory (Nuclear physics) Collision spectroscopy |
| ISBN |
1-281-86738-1
9786611867386 1-86094-886-3 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Preface; Contents; 1 Atomic Static Dipole Polarizabilites; 1 Introduction; 2 Theory; 3 Hydrogenic Systems; 4 Multi-Electron Atoms. The Static Dipole Polarizabilities from Z=1 to 119; 5 Trends and Correlation with other Properties; 6 Atomic Dipole Polarizabilities from Density Functional Theory; 7 Conclusion; Acknowledgment; References; 2 First-Order ZPVA Correction to First Hyperpolarizabilities of Mono-Substituted Benzene Molecules; 1 Introduction; 2 Methodology; 3 Applications; Acknowledgment; References; 3 Polarizability and Hyperpolarizability in Small Silicon Clusters; 1 Introduction
2 Computational methodology 3 Results and discussion; 4 Conclusions; Acknowledgments; References; 4 Theoretical Calculations of the Static Dipole Polarizability of Atoms and Small Atomic Clusters; 1 Introduction; 2 Theory; 3 Results and Discussion; 4 Concluding Remarks and Outlook; References; 5 Elongation Method for Polymers and Its Application to Nonlinear Optics; 1 Introduction; 2 The elongation method; 3 Applications of the elongation method; 4 Toward Linear Scaling; 5 Application of the elongation method to nonlinear optics; 6 Summary and future prospects; Acknowledgments; References 6 Responses of Molecular Vibrations to Intermolecular Electrostatic Interactions and their Effects on Vibrational Spectroscopic Features1 Introduction; 2 Basic Formulas; 3 Structural Changes Induced by Electric Field and Their Consequences in Vibrational Properties; 4 Modulation of the Electric Fields in Liquids: Field-Modulating Modes (FMMs); 5 Effect of Electrostatic Interactions on the Low-Frequency Vibrational Spectra of Liquids; 6 How to Recognize the Vibrational Modes with Large Effects of Electrostatic Interactions: Intensity-Carrying Modes (ICMs) 7 Electrostatic Vibrational Coupling between Molecules: Transition Dipole Coupling (TDC)8 Conclusions; Acknowledgments; References; 7 The (Hyper)polarizabilities of Liquid Water Modeled Using Coupled Cluster/Molecular Mechanics Response Theory Methods; 1 Introduction; 2 Coupled Cluster Theory for States in Vacuum; 3 Solvent Models; 4 Response Theory and Molecular Properties for Solvated Molecules; 5 Electric Properties of Molecules in Condensed Phases; 6 Conclusions; Acknowledgments; References 8 The Discrete Solvent Reaction Field Model: A Quantum Mechanics/Molecular Mechanics Model for Calculating Nonlinear Optical Properties of Molecules in Condensed Phase1 Introduction; 2 The discrete solvent reaction field model; 3 Calculating macroscopic and microscopic properties with a QM/MM model; 4 Selected applications; 5 Summary and Outlook; References; 9 Extraordinary First Hyperpolarizabilities from Loosely Bound Electron in Dipole-Bound Anions: (HF)N- (N = 2 3 4); 1 Introduction; 2 Calculational methods and numerical results; 3 Conclusion; Acknowledgments; References 10 Third-Order Nonlinear Optical Properties of Open-Shell and/or Charged Molecular Systems |
| Record Nr. | UNINA-9910811926603321 |
| London : , : Imperial College Press, , [2006] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||