| Description |
1 online resource |
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text txt rdacontent |
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computer c rdamedia |
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online resource cr rdacarrier |
| Bibliography |
Includes bibliographical references and index. |
| Note |
Online resource, title from PDF title page (EBSCO, viewed June 27, 2017). |
| Contents |
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 |
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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-Schrödinger 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 |
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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 |
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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 |
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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 |
| Summary |
Annotation Non-covalent Interactions in Quantum Chemistry and Physics: Theory and Applications provides an entry point for newcomers and a standard reference for researchers publishing in the area of non-covalent interactions. Written by the leading experts in this field, the book enables experienced researchers to keep up with the most recent developments, emerging methods, and relevant applications. The book gives a comprehensive, in-depth overview of the available quantum-chemistry methods for intermolecular interactions and details the most relevant fields of application for those techniques. Theory and applications are put side-by-side, which allows the reader to gauge the strengths and weaknesses of different computational techniques. Summarizes the state-of-the-art in the computational intermolecular interactions field in a comprehensive workIntroduces students and researchers from related fields to the topic of computational non-covalent interactions, providing a single unified source of informationPresents the theoretical foundations of current quantum mechanical methods alongside a collection of examples on how they can be applied to solve practical problems. |
| Subject |
Quantum chemistry.
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Quantum theory.
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Quantum Theory |
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Chimie quantique.
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Théorie quantique.
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SCIENCE -- Chemistry -- Physical & Theoretical.
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Quantum chemistry
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Quantum theory
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| Added Author |
Otero de la Roza, Alberto, editor.
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DiLabio, Gino A., editor.
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| Other Form: |
Print version: Non-covalent interactions in quantum chemistry and physics. Cambridge : Elsevier, 2017 012809835X 9780128098356 (OCoLC)962354556 |
| ISBN |
9780128098363 (electronic bk.) |
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0128098368 (electronic bk.) |
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9780128098356 |
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012809835X |
| Standard No. |
AU@ 000060410260 |
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AU@ 000066136155 |
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CHBIS 011069411 |
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CHVBK 499782585 |
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GBVCP 892971363 |
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