Reviews in computational chemistry . IV / / edited by Kenny B. Lipkowitz and Donald B. Boyd

• Record Nr.: UNINA9910840983403321
• Pubbl/distr/stampa: New York, : Wiley-VCH, c1993
• ISBN: 1-282-30830-0; 9786612308307; 0-470-12581-0; 0-470-12608-6
• Descrizione fisica: 1 online resource (302 p.)
• Collana: Reviews in computational chemistry ; ; 4
• Altri autori (Persone): LipkowitzKenny B; BoydDonald B
• Disciplina: 542.85; 542/.8
• Soggetti: Chemistry - Data processing; Chemistry - Mathematics
• 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 Chemistrv IV; Contents; Ab Initio Calculations on Large Molecules: Methodology and Applications; Introduction; Historical Overview; Software for Large-Scale ab Inirio Calculations; Time and Hardware Requirements of Large-Scale ab Initio Calculations; Methodology; Computation of Two-Electron Repulsion Integrals; Screening and Approximate Evaluation of Two-Electron Repulsion Integrals; Symmetry Blocking and Assembly of the Fock Matrix; Post-SCF Calculations; Selected Applications; Inorganic Molecules; Large Carbon Clusters and Related Species; Organic Molecules; Extended SystemsConclusions; Acknowledgments; References; Computing Reaction Pathways on Molecular Potential Energy Surfaces; Introduction; Potential Energy Surfaces; Locating Minima and Saddle Point on the PES; Computer Programs for Calculating Stationary Points; Defining Geometry; Locating a Saddle Point; Optimization Methods; Examples; Calculating Minimum Energy Paths (MEPS); Mass-Weighted Cartesian Coordinates; The Minimum Energy Path; The Reaction Path Hamiltonian and Variational Transition State Theory; Acknowledgment; ; References; Computational Molecular Dynamics of Chemical Reactions in SolutionIntroduction; Techniques for Simulating Reaction Dynamics in Solution; Potential Energy Surfaces and Intermolecular Forces; Periodic Boundary Conditions; Initial Conditions; Integrators; Data Analysis; Thermally Activated Reactions; Simulation of Chemical Reactions with Low Barriers; Simulation of Chemical Reactions with High Barriers; Molecular Dynamics Simulations of Ion Pair Association; Molecular Dynamics Simulations of SN1 Reactions; Molecular Dynamics Simulations of Proton Transfer Reactions in Solution; Nonthermally Activated ReactionsComputer Simulation of I2 Photodissociation; Diatomic Halo en Photodissociation in Rare Gas Solids; Other Studies; Some Related Subjects; Quantum Transition State Theory; Steric Effects; Isomerization Reactions at Liquid Interfaces; Related Molecular Dynamics Studies; The Interaction Between Simulation and Models for Solution Reaction Dynamics; Reaction Epochs; Recrossing Dynamics and the Grote-Hynes Equation; The Significance of Gas Phase Dynamics; The Rise from and Decay to Equilibrium and Linear Response Theory; Modeling the Full Reaction Dynamics: Stochastic Dynamics and the Generalized Langevin EquationConcluding Remarks; Acknowledgments; References; Computational Chemistry in the Undergraduate Curriculum; Introduction; Background of Molecular Modeling in the Curriculum; Curriculum Issues Related to Computers and Quantum Chemistry; General Curriculum Issues; A Survey of Monographs, Periodicals, and Sources of Software; Quantum Chemistry; Ab Initio Theory39-42,57; Semiempirical Theory39,41,69,70; Molecular mechanics2,39,41,78-80; Molecular Dynamics; A Review of Molecular Mechanics in the Curriculum; Computational Chemistry at University of South Alabama
• Sommario/riassunto: This volume in the series brings together reknowned experts in the field to present the reader with an account of the latest developments in quantum mechanics, molecular dynamics, and the teaching of computational chemistry.There are so many developments in the field of computational chemistry that it is difficult to keep track of them. The series was established to review the high volume of developments in the field.Rather than create a traditional article, each author approaches a topic to enable the reader to understand and solve problems and locate key references quickly. Each arti