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Non-covalent interactions in quantum chemistry and physics : theory and applications /
Annotation
| Clasificación: | Libro Electrónico |
|---|---|
| Otros Autores: | , |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
Cambridge :
Elsevier,
2017.
|
| Temas: | |
| Acceso en línea: | Texto completo |
Tabla de Contenidos:
- Front Cover; Non-covalent Interactions in Quantum Chemistry and Physics; Copyright; Contents; Contributors; Foreword; Part I Theory; 1 Physical Basis of Intermolecular Interactions; 1.1 Introduction; 1.1.1 Pairwise Additivity; 1.1.2 Perturbation Theory; 1.1.3 Classi cation of Interactions; 1.2 Electrostatic Interactions; 1.3 Exchange Repulsion; 1.4 Induction; 1.4.1 Charge Transfer Energy; 1.5 Dispersion; 1.5.1 Many-Body Dispersion; 1.6 Examples; 1.6.1 Inert Gas Dimers; 1.6.2 Hydrogen Bonds; 1.6.3 Halogen Bonds; 1.6.4 Energy Landscapes; 1.7 Summary; References
- 2 Energy Partition Analyses: Symmetry-Adapted Perturbation Theory and Other Techniques2.1 Introduction; 2.2 The Long-Range Limit and Perturbation Theory; 2.2.1 Rayleigh-Schr�odinger Perturbation Theory; 2.2.2 The Polarization Approximation; 2.3 Symmetry Adapted PTs: Basic Formalism and Flavors; 2.4 Supermolecular EDAs; 2.4.1 Orbital Based Partitions; Kitaura-Morokuma EDA; Ziegler-Rauk EDA; Localized Molecular Orbital EDA; Natural EDA; Other Orbital-Based EDAs; 2.4.2 Real-Space Partitions; 2.5 Physical and Chemical Insight: Comparison of Energetic Terms
- 2.5.1 A Toy Example: The Dissociative Heitler-London Triplet of H2 Molecule2.5.2 The Coulombic or Electrostatic Interaction; 2.5.3 Exchange and Antisymmetry; 2.5.4 Polarization and Charge Transfer; 2.5.5 Dispersion; 2.6 Overview and Conclusions; Acknowledgments; References; 3 Intermolecular Interaction Energies from Kohn-Sham Random Phase Approximation Correlation Methods; 3.1 Intermolecular Interactions and the Electron Correlation Problem; 3.2 The Revival of the RPA as a Ground-State Electron Correlation Method; 3.3 Derivation of the RPA; 3.4 Beyond Direct RPA
- 3.4.1 RPA Methods Including Exchange Interactions3.4.2 RPA Methods Including Additional Many-Body Contributions; 3.4.3 Range-Separated RPA Methods; 3.4.4 ACFDT Methods with Additional Kernel Correlation Terms; 3.4.5 Particle-Particle RPA; 3.4.6 Orbital Optimized RPA; 3.5 Interaction Energy Benchmarks; 3.5.1 S22 Benchmark; 3.5.2 S66x8 Benchmark; 3.5.3 IDISP Benchmark; 3.6 RPA in Intermolecular Perturbation Theory; 3.6.1 Molecular Properties; 3.6.2 Symmetry-Adapted Perturbation Theory; 3.7 s-Stacking Versus p-Stacking Interactions; 3.8 Interaction Energies for Large Organic Complexes
- 3.8.1 S12L Benchmark Database: Introduction3.8.2 Basis Set Extrapolation Scheme for Large Systems; 3.8.3 S12L Benchmark Database: Binding Energies; 3.9 Summary; List of Acronyms; Acknowledgments; References; 4 Wavefunction Theory Approaches to Noncovalent Interactions; 4.1 The Challenges of Modeling Noncovalent Interactions; 4.1.1 The Electron Correlation Challenge; 4.1.2 The Basis Set Challenge; Counterpoise Corrections; 4.2 De nitive Results Using Coupled-Cluster Theory; 4.2.1 The Reliability of Coupled-Cluster with Perturbative Triples, CCSD(T); 4.2.2 Basis Set Extrapolation