Computational Chemistry : Reviews of Current Trends, Vol. 3
Jerzy. Leszczynski
Bok Engelsk 1999 · Electronic books.
| Annen tittel | |
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| Utgitt | Singapore : : World Scientific Publishing Company, , 1999.
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| Omfang | 1 online resource (318 p.)
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| Opplysninger | Description based upon print version of record.. - PREFACE; CONTENTS; Chapter 1: Multireference Brillouin-Wigner Coupled-Cluster Theory; 1. Introduction; 2. Single reference Brillouin-Wigner coupled cluster theory; 3. Multireference BWCC theory; 3a. Multi-root formulation; 3b. Multi-root MR BWCC theory: Hilbert space approach; 3c. Basic approximations employed in the MR BWCC method; 4. Single-root formulation of the multireference Brillouin-Wigner coupled-cluster theory; 4a. Single-root version of MR BWPT; 4b. Single-root MR BWCC theory: Hilbert space approach; 4c. Single-root MR BWCCSD approximation; 4d. Results; 5. Conclusions. - 2. Orbital descriptions3. Population / spin analysis; 4. Frequencies; 5. Energetics; 6. Level of theory; 7. Geometry; 8. Comparative Study; Acknowledgments; References; Chapter 5: Chemistry of the Liquid State: Current Trends in Quantum-Chemical Modeling; I. Introduction; II. Car and Parrinello ab inifio Molecular Dynamics; III. Hybrids of Quantum and Molecular Mechanics; IV. The Family of PCM Models; VI. The Family of SCRF Models; VII. SMx Family of Solvation Models; VIII. Comparison of the Solvation Models; IX. (H2O)n Clusters in Water; X. H3O+ andH5O2+ Ions in Water; XI. OH- in Water. - 3.1 BrOChemistry3.2 Coupling Reaction Chemistry Involving Bromine Oxide; 3.2.1 HOx/BrOx Coupling; 3.2.2 ClOx/BrOx Coupling; 3.2.3 BrOx/BrOx Coupling; 4. Computational Studies of XBrO2 (where X = H, CI, Br) Complexes from the Interaction of XO and BrO Species; 4.1 HBrO2 Complexes; 4.2 ClBrO2 Complexes; 4.3 BrBrO2 Complexes; 5. Computational Studies of XBrO3 (where X = H, Cl, Br) Complexes from the Interaction of XO2 and BrO Species; 5.1 HBlO3 Complexes; 5.2 CIBrO3 Complexes; 5.3 BrBrO3 Complexes; 6. Summary; References; Chapter 4: Bonding in Gas-Phase Sulfur Radicals; 1. Introduction. - 3.3 Weakly-Interacting Systems3.4 Systems with Metal and Transition-Metal Atoms; 3.5 Relativistic Effective Core Potentials; 3.6 Model Core Potentials in Density Functional Theory; 3.7 Model Core Potentials in Quantum Monte Carlo Method; 4 Versions II and III of the Model Potential Method; 4.1 Version II: ab initio Model Potential; 4.2 Version III; Acknowledgments; References; Chapter 3: Stratospheric Bromine Chemistry: Insights from Computational Studies; 1. Stratospheric Ozone Chemistry; 2. The Role of Halogens in Stratospheric Ozone Chemistry; 3. Stratospheric Bromine Oxide Chemistry. - ACKNOWLEDGMENTSReferences; Chapter 2: Model Core Potentials: Theory and Applications; 1 Introduction; 2 Development of the Model Core Potential Method; 2.1 Energy Level Shift Operator; 2.2 Valence-Electron Approximation; 2.3 Local Approximation of the Frozen-Core Operator; 2.4 Molecular Hamiltonian; 2.5 Determination of MCP Parameters and Basis Sets; 2.6 Quasirelativistic Model Core Potentials; 2.7 Available Model Core Potentials; 2.8 Final Comments on the Development of the MCP Method; 3 Applications of MCP Version I; 3.1 Early Stages; 3.2 Refinement and Testing of the Method. - XII. Amines in Water. - Volume 3 of Computational Chemistry: Reviews of Current Trends adds well to the first two volumes of the series, presenting results of current developments in the methodologies and the applications of computational chemistry methods. The topics covered include fundamentals and applications of multireference Brillouin-Wigner coupled-cluster theory, as well as recent developments in quantum-chemical modeling of the interaction of solute and solvent.The book also features a review of recent developments and applications of the model-core-potential method. The application of computational methods
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| Emner | Chemistry - General
Chemistry Physical Sciences & Mathematics teoretisk kjemi numeriske metoder modeller analyse struktur |
| Sjanger | |
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| ISBN | 9810237529
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