Reviews in computational chemistry . 8 [[electronic resource] /] / edited by Kenny B. Lipkowitz and Donald B. Boyd

• Record Nr.: UNINA9910143986703321
• Pubbl/distr/stampa: New York, : Wiley-VCH, 1996
• ISBN: 1-282-30825-4; 9786612308253; 0-470-12585-3; 0-470-12612-4
• Descrizione fisica: 1 online resource (349 p.)
• Collana: Reviews in computational chemistry ; ; 8
• Altri autori (Persone): LipkowitzKenny B; BoydDonald B
• Disciplina: 542.85; 542/.8
• Soggetti: Chemistry - Data processing; Chemistry - Mathematics; Electronic books.
• Lingua di pubblicazione: Inglese
• Formato: Materiale a stampa
• Livello bibliografico: Monografia
• Note generali: Description based upon print version of record.
• Nota di bibliografia: Includes bibliographical references and indexes.
• Nota di contenuto: Reviews in Computational Chemistry 8; Contents; Computations in Treating Fullerenes and Carbon Aggregates; Introduction; Relevant Methodology; Hypersurface Stationary Points; Semiempirical Methods; Ab Initio Computations; Algebraic Enumerations; Absolute and Relative Stabilities of Fullerenes; Illustrative Applications; Small Carbon Clusters; Higher Fullerenes; Functionalized Fullerenes; Acknowledgment; References; Pseudopotential Calculations of Transition Metal Compounds: Scope and Limitations; Introduction; Scope; Application of Quantum Mechanical Methods; Heavy-Atom Molecules; Pseudopotential Methods: An OverviewTechnical Aspects of Pseudopotential Calculations; General Rules for Calculating Transition Metal Complexes with ECP Methods; Some Remarks About Calculating Transition Metal Compounds and Molecules of Main Group Elements; Results and Discussion of Selected Examples; Carbonyl Complexes; Methyl and Phenyl Compounds of Late Transition Metals; Carbene and Carbyne Complexes; Oxo and Nitrido Complexes; Alkyne and ; Vinylidene Complexes in High Oxidation States; Chelate Complexes of TiCl, and CH3TiCl3; Conclusion and Outlook; Acknowledgment; References; Effective Core Potential Approaches to the Chemistry of the Heavier ElementsIntroduction; 0bjective; The Challenges of Computational Chemistry of the Heavier Elements; Increasing Numbers of Electrons and Orbitals; The Electron Correlation Problem; Relativistic Effects; The Promise of Computational Chemistry Across the Periodic Table; Effective Core Potential Methods; Derivation of Effective Core Potentials and Valence Basis Sets; Selecting a Generator State; Nodeless Pseudo-orbitals; Relativistic Effective Potentials (REPs) and Averaged REPs; Analytical Representation for the Pseudo-orbitals; Analytical Forms for the PotentialsOptimized Valence Basis Sets; Computational Methods; Representative Examples: Main Group Chemistry; Alkali and Alkaline Earth Metals; Triels; Tetrels; Pnictogens; Representative Examples: Transition Metal and Lanthanide Chemistry; Core Size; Valence Basis Sets; Energetics; Metal-Oxo Complexes; Multiply Bonded Transition Metal Complexes of Heavier Main Group Elements; Bonding in Heavily loaded Complexes; Methane Activation; Summary and Prospectus; Acknowledgments; References; Relativistic Effects in Chemistry; Introduction; Nonrelativistic Quantum Mechanics; General TheoryThe LCAO Expansion; Electron Correlation; Relativistic Quantum Mechanics; General Principles; The Klein-Gordon Equation; The Dirac Equation; Transformation to Two- and One-Component Theory; The Foldy-Wouthuysen Transformation; The "Douglas-Kroll" Transformation; Applications; Four-Component Methods; Comparison of Methods; Conclusions; References; The Ab Initio Computation of Nuclear Magnetic Resonance Chemical Shielding; Introduction; The General Problem; Theory; The Basic Quantum Mechanics; The Gauge Problem; What Is Observed?; Shift and Shielding Scales; How Well Can We Do?; A Sample Calculation
• Sommario/riassunto: Not only a major reference work for sale to the library market, this series is now receiving an increase in purchases by individuals. This increase is due to the explosive growth in the use of computational chemistry throughout many scientific disciplinesAs each volume does not follow a singular theme, the table of contents is a vital tool in the defining the areas examined by a volumeThe series contains updated and comprehensive compendiums of molecular modeling software that list hundreds of programs, services, suppliers, and other information that every chemist will find use