Front Cover; Annual Reports in Computational Chemistry; Copyright; Contents; Contributors; Preface; Section A: Quantum Chemistry -- Weak and Non-Bonded Interactions; Chapter One: Benchmark Databases of Intermolecular Interaction Energies: Design, Construction, and Significance; 1. Introduction; 2. Computing Accurate Interaction Energies; 2.1. Leading Term: Frozen-Core CCSD(T); 2.1.1. CBS Extrapolation; 2.1.2. Bond Functions; 2.1.3. Explicitly Correlated CCSD(T); 2.1.4. CCSD(T) Benchmarks for Large Systems; 2.2. Coupled-Cluster Terms Beyond CCSD(T); 2.3. Other Corrections.
2.3.1. Core-Core and Core-Valence Correlation2.3.2. Relativistic and QED Effects; 2.3.3. Diagonal Born-Oppenheimer Correction; 2.3.4. Molecular Clusters and Many-Body Interactions; 2.3.5. Beyond Interaction Energies: Monomer Deformation and Zero-Point Energy; 3. The Design of Benchmark Databases; 3.1. Diversity of the Benchmark Set; 3.2. Assessing Performance Over a Database: Statistical Measures; 3.3. Interaction Energies of Dimers; 3.4. Binding Energies of Clusters; 4. Applications of Benchmark Noncovalent Databases; 4.1. Assessing and Improving DFT-Based Approaches.
4.2. Assessing and Improving Wavefunction-Based Approaches4.3. Assessment and Development of Semiempirical and Empirical Approaches; 5. Summary and Outlook; Acknowledgments; References; Chapter Two: Dissociation in Binary Acid/Base Clusters: An Examination of Inconsistencies Introduced Into the Many-Body E ... ; 1. Introduction; 1.1. Background; 1.2. A Simple Illustration With the Hydrogen Fluoride Tetramer; 1.3. Overview; 2. Computational Details; 3. Results and Discussion; 3.1. (HF)4; 3.2. (HF)3(NH3); 3.3. Hydrated Hydrochloric Acid; 3.4. Hydrated Sulfuric Acid; 4. Summary and Conclusions.
AcknowledgmentsReferences; Chapter Three: The Quantum Chemical Study of Chemical Reactions at Extreme High Pressure by Means of the Extreme-Pressure ... ; 1. Introduction; 2. The XP-PCM Method; 2.1. The Effective PES of a Reactive Molecular Systems at Extreme High Pressure; 2.2. The Free Energy Functional Ger; 2.3. The Pressure; 2.4. The Cavitation Free Energy; 3. The Computational Protocol for the Study of the PES of a Reaction at Extreme High Pressure; 3.1. The Scaling of the Molecular Cavity for the Calculation of the Electronic Energy and of the Pressure.
3.2. Dielectric Permittivity and Numeral Density of the External Medium3.3. The PES Gtot(R) as a Function of the Pressure p; 4. Numerical Results; 4.1. Diels-Alder Reaction of the Endo Dimerization of Cyclopentadiene; 4.2. Effect of Extreme High Pressure on the Reaction Energy Profile; 4.3. The Calculation of the Activation and Reaction Volumes; 5. Conclusion; Acknowledgments; References; Section B: Quantum Chemistry -- Novel Approaches for Understanding Bonding; Chapter Four: Interpreting Bonding and Spectra With Correlated, One-Electron Concepts From Electron Propagator Theory.
