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Intermolecular interactions [[electronic resource] ] : physical picture, computational methods, model potentials / / Ilya G. Kaplan
| Intermolecular interactions [[electronic resource] ] : physical picture, computational methods, model potentials / / Ilya G. Kaplan |
| Autore | Kaplan I. G (Ilʹi͡a Grigorʹevich) |
| Pubbl/distr/stampa | Hoboken, NJ, : Wiley, c2006 |
| Descrizione fisica | 1 online resource (381 p.) |
| Disciplina |
541.394
541/.394 |
| Soggetto topico |
Molecular dynamics
Intermolecular forces |
| Soggetto genere / forma | Electronic books. |
| ISBN |
1-280-44910-1
9786610449101 0-470-30035-3 0-470-86334-X 0-470-86333-1 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Intermolecular Interactions: Physical Picture, Computational Methods and Model Potentials; Contents; Preface; 1 Background Knowledge; 1.1 The Subject and its Specificity; 1.2 A Brief Historical Survey; 1.3 The Concept of Interatomic Potential and Adiabatic Approximation; 1.4 General Classification of Intermolecular Interactions; References; 2 Types of Intermolecular Interactions: Qualitative Picture; 2.1 Direct Electrostatic Interactions; 2.1.1 General expressions; 2.1.2 Multipole moments; 2.1.3 Multipole-multipole interactions; 2.2 Resonance Interaction; 2.3 Polarization Interactions
2.3.1 Induction interactions2.3.2 Dispersion interactions; 2.4 Exchange Interaction; 2.5 Retardation Effects in Long-Range Interactions and the Influence of Temperature; 2.6 Relativistic (Magnetic) Interactions; 2.7 Interaction Between Macroscopic Bodies; References; 3 Calculation of Intermolecular Interactions; 3.1 Large Distances; 3.1.1 Derivation of the general expression for the multipole expansion of the Coulomb interaction energy operator; 3.1.2 Interaction energy of two atoms in S-states; 3.1.3 Dispersion and induction interactions of molecular systems 3.1.4 Convergence of the multipole expansion3.1.4.1 Perturbation series and the multipole expansion; 3.1.4.2 Study of the convergence of the multipole expansion; 3.1.5 Elimination of divergence in the multipole expansion; 3.2 Intermediate and Short Distances; 3.2.1 Perturbation theory with exchange; 3.2.1.1 Ambiguity of the exchange-perturbation theory series; 3.2.1.2 Symmetry adapted perturbation theories; 3.2.1.3 Methods allowing the standard Rayleigh- Schr ̈odinger perturbation theory to be applied; 3.2.2 Variational methods 3.2.2.1 The Hartree-Fock approximation and accounting for the electron correlation3.2.2.2 Basis set superposition error; 3.2.2.3 Density functional theory; References; 4 Nonadditivity of Intermolecular Interactions; 4.1 Physical Nature of Nonadditivity and the Definition of Many-Body Forces; 4.2 Manifestations of Nonadditive Effects; 4.3 Perturbation Theory and Many-Body Decomposition; 4.3.1 General formulae; 4.3.2 Proof of the additivity of the dispersion energy in the second order of PT; 4.3.3 The dispersion energies of higher orders; 4.4 Many-Body Effects in Atomic Clusters 4.4.1 Rare gas clusters4.4.2 Metal clusters; 4.4.3 Nature of binding in alkaline-earth clusters; 4.4.3.1 Why the study of binding of alkaline-earth elements is important; 4.4.3.2 Nature of binding in dimers and trimers; 4.4.3.3 Population of vacant atomic orbitals; 4.5 Atom-Atom Potential Scheme and Nonadditivity; References; 5 Model Potentials; 5.1 Semiempirical Model Potentials; 5.1.1 Hard-sphere model potentials; 5.1.2 Lennard-Jones potential; 5.1.3 Modifications of the Lennard-Jones potential; 5.1.3.1 (12-6-4) potential; 5.1.3.2 (m-6-8) potential; 5.1.3.3 Kihara potential 5.1.4 Buckingham potential |
| Record Nr. | UNINA-9910143551103321 |
Kaplan I. G (Ilʹi͡a Grigorʹevich)
|
||
| Hoboken, NJ, : Wiley, c2006 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Intermolecular interactions [[electronic resource] ] : physical picture, computational methods, model potentials / / Ilya G. Kaplan
| Intermolecular interactions [[electronic resource] ] : physical picture, computational methods, model potentials / / Ilya G. Kaplan |
| Autore | Kaplan I. G (Ilʹi͡a Grigorʹevich) |
| Pubbl/distr/stampa | Hoboken, NJ, : Wiley, c2006 |
| Descrizione fisica | 1 online resource (381 p.) |
| Disciplina |
541.394
541/.394 |
| Soggetto topico |
Molecular dynamics
Intermolecular forces |
| ISBN |
1-280-44910-1
9786610449101 0-470-30035-3 0-470-86334-X 0-470-86333-1 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Intermolecular Interactions: Physical Picture, Computational Methods and Model Potentials; Contents; Preface; 1 Background Knowledge; 1.1 The Subject and its Specificity; 1.2 A Brief Historical Survey; 1.3 The Concept of Interatomic Potential and Adiabatic Approximation; 1.4 General Classification of Intermolecular Interactions; References; 2 Types of Intermolecular Interactions: Qualitative Picture; 2.1 Direct Electrostatic Interactions; 2.1.1 General expressions; 2.1.2 Multipole moments; 2.1.3 Multipole-multipole interactions; 2.2 Resonance Interaction; 2.3 Polarization Interactions
2.3.1 Induction interactions2.3.2 Dispersion interactions; 2.4 Exchange Interaction; 2.5 Retardation Effects in Long-Range Interactions and the Influence of Temperature; 2.6 Relativistic (Magnetic) Interactions; 2.7 Interaction Between Macroscopic Bodies; References; 3 Calculation of Intermolecular Interactions; 3.1 Large Distances; 3.1.1 Derivation of the general expression for the multipole expansion of the Coulomb interaction energy operator; 3.1.2 Interaction energy of two atoms in S-states; 3.1.3 Dispersion and induction interactions of molecular systems 3.1.4 Convergence of the multipole expansion3.1.4.1 Perturbation series and the multipole expansion; 3.1.4.2 Study of the convergence of the multipole expansion; 3.1.5 Elimination of divergence in the multipole expansion; 3.2 Intermediate and Short Distances; 3.2.1 Perturbation theory with exchange; 3.2.1.1 Ambiguity of the exchange-perturbation theory series; 3.2.1.2 Symmetry adapted perturbation theories; 3.2.1.3 Methods allowing the standard Rayleigh- Schr ̈odinger perturbation theory to be applied; 3.2.2 Variational methods 3.2.2.1 The Hartree-Fock approximation and accounting for the electron correlation3.2.2.2 Basis set superposition error; 3.2.2.3 Density functional theory; References; 4 Nonadditivity of Intermolecular Interactions; 4.1 Physical Nature of Nonadditivity and the Definition of Many-Body Forces; 4.2 Manifestations of Nonadditive Effects; 4.3 Perturbation Theory and Many-Body Decomposition; 4.3.1 General formulae; 4.3.2 Proof of the additivity of the dispersion energy in the second order of PT; 4.3.3 The dispersion energies of higher orders; 4.4 Many-Body Effects in Atomic Clusters 4.4.1 Rare gas clusters4.4.2 Metal clusters; 4.4.3 Nature of binding in alkaline-earth clusters; 4.4.3.1 Why the study of binding of alkaline-earth elements is important; 4.4.3.2 Nature of binding in dimers and trimers; 4.4.3.3 Population of vacant atomic orbitals; 4.5 Atom-Atom Potential Scheme and Nonadditivity; References; 5 Model Potentials; 5.1 Semiempirical Model Potentials; 5.1.1 Hard-sphere model potentials; 5.1.2 Lennard-Jones potential; 5.1.3 Modifications of the Lennard-Jones potential; 5.1.3.1 (12-6-4) potential; 5.1.3.2 (m-6-8) potential; 5.1.3.3 Kihara potential 5.1.4 Buckingham potential |
| Record Nr. | UNISA-996212478003316 |
|
Kaplan I. G (Ilʹi͡a Grigorʹevich)
|
||
| Hoboken, NJ, : Wiley, c2006 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. di Salerno | ||
| ||
Intermolecular interactions [[electronic resource] ] : physical picture, computational methods, model potentials / / Ilya G. Kaplan
| Intermolecular interactions [[electronic resource] ] : physical picture, computational methods, model potentials / / Ilya G. Kaplan |
| Autore | Kaplan I. G (Ilʹi͡a Grigorʹevich) |
| Pubbl/distr/stampa | Hoboken, NJ, : Wiley, c2006 |
| Descrizione fisica | 1 online resource (381 p.) |
| Disciplina |
541.394
541/.394 |
| Soggetto topico |
Molecular dynamics
Intermolecular forces |
| ISBN |
1-280-44910-1
9786610449101 0-470-30035-3 0-470-86334-X 0-470-86333-1 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Intermolecular Interactions: Physical Picture, Computational Methods and Model Potentials; Contents; Preface; 1 Background Knowledge; 1.1 The Subject and its Specificity; 1.2 A Brief Historical Survey; 1.3 The Concept of Interatomic Potential and Adiabatic Approximation; 1.4 General Classification of Intermolecular Interactions; References; 2 Types of Intermolecular Interactions: Qualitative Picture; 2.1 Direct Electrostatic Interactions; 2.1.1 General expressions; 2.1.2 Multipole moments; 2.1.3 Multipole-multipole interactions; 2.2 Resonance Interaction; 2.3 Polarization Interactions
2.3.1 Induction interactions2.3.2 Dispersion interactions; 2.4 Exchange Interaction; 2.5 Retardation Effects in Long-Range Interactions and the Influence of Temperature; 2.6 Relativistic (Magnetic) Interactions; 2.7 Interaction Between Macroscopic Bodies; References; 3 Calculation of Intermolecular Interactions; 3.1 Large Distances; 3.1.1 Derivation of the general expression for the multipole expansion of the Coulomb interaction energy operator; 3.1.2 Interaction energy of two atoms in S-states; 3.1.3 Dispersion and induction interactions of molecular systems 3.1.4 Convergence of the multipole expansion3.1.4.1 Perturbation series and the multipole expansion; 3.1.4.2 Study of the convergence of the multipole expansion; 3.1.5 Elimination of divergence in the multipole expansion; 3.2 Intermediate and Short Distances; 3.2.1 Perturbation theory with exchange; 3.2.1.1 Ambiguity of the exchange-perturbation theory series; 3.2.1.2 Symmetry adapted perturbation theories; 3.2.1.3 Methods allowing the standard Rayleigh- Schr ̈odinger perturbation theory to be applied; 3.2.2 Variational methods 3.2.2.1 The Hartree-Fock approximation and accounting for the electron correlation3.2.2.2 Basis set superposition error; 3.2.2.3 Density functional theory; References; 4 Nonadditivity of Intermolecular Interactions; 4.1 Physical Nature of Nonadditivity and the Definition of Many-Body Forces; 4.2 Manifestations of Nonadditive Effects; 4.3 Perturbation Theory and Many-Body Decomposition; 4.3.1 General formulae; 4.3.2 Proof of the additivity of the dispersion energy in the second order of PT; 4.3.3 The dispersion energies of higher orders; 4.4 Many-Body Effects in Atomic Clusters 4.4.1 Rare gas clusters4.4.2 Metal clusters; 4.4.3 Nature of binding in alkaline-earth clusters; 4.4.3.1 Why the study of binding of alkaline-earth elements is important; 4.4.3.2 Nature of binding in dimers and trimers; 4.4.3.3 Population of vacant atomic orbitals; 4.5 Atom-Atom Potential Scheme and Nonadditivity; References; 5 Model Potentials; 5.1 Semiempirical Model Potentials; 5.1.1 Hard-sphere model potentials; 5.1.2 Lennard-Jones potential; 5.1.3 Modifications of the Lennard-Jones potential; 5.1.3.1 (12-6-4) potential; 5.1.3.2 (m-6-8) potential; 5.1.3.3 Kihara potential 5.1.4 Buckingham potential |
| Record Nr. | UNINA-9910830913603321 |
|
Kaplan I. G (Ilʹi͡a Grigorʹevich)
|
||
| Hoboken, NJ, : Wiley, c2006 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||