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Computational chemistry : reviews of current trends /
A blend of methodological and applied contributions on computational chemistry. It explores research results and the topographical features of several molecular scalar fields. A discussion of topographical concepts is followed by examples of their application to several branches of chemistry.
| Clasificación: | Libro Electrónico |
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| Otros Autores: | |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
Singapore :
World Scientific,
1999.
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| Colección: | Computational Chemistry: Reviews of Current Trends.
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| Temas: | |
| Acceso en línea: | Texto completo |
Tabla de Contenidos:
- PREFACE; CONTENTS; Chapter 1: Topography of Atomic and Molecular Scalar Fields; 1. Preamble; 2. Introduction to Topographical Concepts.; 3. Electron Density of Atoms and Molecules.; 4. Laplacian of the Electron Density; 5. Electron Density in Momentum Space.; 6. Molecular Electrostatic Potential; 6. Concluding Remarks.; 7. Acknowledgments.; References.; Chapter 2: The Ab Initio Model Potential Method: A Common Strategy for Effective Core Potential and Embedded Cluster Calculations; 1 Introduction; 2 The AIMP method in effective core potential calculations.
- 2.1 Effective Core Potentials: Pseudopotentials and Model Potentials2.1.1 Common grounds; 2.1.2 Basic differences; 2.1.3 Pseudopotential methods; 2.1.4 Model potential methods; 2.2 The AIMP method; 2.3 Relativistic formulations; 2.3.1 Relativistic AIMP method based on the Wood-Boring Hamiltonian; 2.3.2 No-pair AIMP; 2.4 Atomic calculations; 2.4.1 Core AIMPs and valence basis sets; 2.4.2 Valence correlation energies; 2.4.3 d ₂!s excitations in transition metal elements; 2.4.4 Quality of the spin-orbit operators; 2.5 Molecular calculations; 2.5.1 Core size and valence basis sets characteristics.
- 2.5.2 Relativistic effects2.5.3 Understanding the chemical bond: Alkaline-earth dihalides; 3 The AIMP method in solid state embedded cluster calculations; 3.1 The Group-Function Theory formulaiion of the embedded cluster approach; 3.2 The AIMP approximation: representation of embedding operators; 3.3 Relazation and polarization of the environment; 3.3.1 The shell model of an ionic crystal; 3.3.2 Iterative AIMP and SM calculations: The AIMP/SM method; 3.4 Applications to the study of transition metal impurities in ionic crystals; 3.4.1 Structure of local defects; 3.4.2 Spectroscopy.
- 3.5 Applications to surface chemistryAcknowledgments; Appendix A: Spectral representation of an operator 30,173,174; References; Chapter 3: Continuum Models of Macromolecular Association in Aqueous Solution; 1 Introduction; 2 Basic Concepts; 2.1 Free energy formalism; 2.2 Electrostatic interactions; 2.3 Configurational averaging and relaxation; 2.4 Salt and pH effects on molecular association; 2.5 Functional groups; 2.6 Entropic contributions; 2.7 Computational methods; 3 Applications; 3.1 Protein-protein docking; 3.2 Mutations in protein-protein complexes.
- 3.3 FG contributions to a protein-RNA complex4 Conclusions; 5 Acknowledgments; 6 References; Chapter 4: Interactions of Nucleic Acid Bases: The Role of Solvent; 1. Reactive characteristics of nucleic acid bases; 2. Interaction between nucleic acid bases in the gas phase; 2.1 Hydrogen Bonds(H-bonds) interactions; 2.2 Stacking interactions; 3. Solvent effects on nucleic acid interactions; 4. References; Chapter 5: Recent Advances in Multireference Møller-Plesset Method; I. Introduction; II. Multireference Møller-Plesset Perturbation Theory; III. Potential Energy Curves and Excitation Energies.