Annual reports in computational chemistry. Volume 13 /

• Άλλοι συγγραφείς: Dixon, David A. (Επιμελητής έκδοσης)
• Μορφή: Ηλ. βιβλίο
• Γλώσσα: English
• Έκδοση: Amsterdam : Elsevier, 2017.
• Σειρά: Annual Reports in Computational Chemistry ; Volume 13
• Θέματα: Chemistry > Data processing.; Chemistry > Computer simulation.; SCIENCE > Chemistry > Clinical.; Electronic books.

Πίνακας περιεχομένων:

• 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.