Reviews in computational chemistry . 14 / / edited by Kenny B. Lipkowitz and Donald B. Boyd

• Record Nr.: UNINA9910811947303321
• Pubbl/distr/stampa: New York, : Wiley-VCH, 2000
• ISBN: 1-282-30821-1; 9786612308215; 0-470-12591-8; 0-470-12618-3
• Edizione: [1st ed.]
• Descrizione fisica: 1 online resource (553 p.)
• Collana: Reviews in computational chemistry ; ; 14
• 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 Chemistry Volume 14; Contents; The Pluses and Minuses of Mapping Atomic Charges to Electrostatic Potentials; Introduction; Where Are the Electrons?; Finding an Atom-Based Index; Why Choose the Molecular Electrostatic Potential?; Fitting the Charges; Larger Molecules Provide Challenges; Wobbly Charges: The Problem of "Conformational Instability"; A Sampling of Point Distribution Schemes; Variation with Conformation: How Much Is Too Much?; Getting to the Root of the Problem; A Closer Look at the Linear Least Squares Problem; Linear Least-Squares Fit to the Molecular Electrostatic PotentialConclusions and Recommendations; References; An Introduction to Coupled Cluster Theory for Computational Chemists; Introduction; Fundamental Concepts; Cluster Expansion of the Wavefunction; Cluster Functions and the Exponential Ansatz; Wavefunction Separability and Size Consistency of the Energy; Formal Coupled Cluster Theory; Truncation of the Exponential Ansatz; The Hausdorff Expansion; A Variational Coupled Cluster Theory?; An Eigenvalue Approach to Coupled Cluster Theory; Derivation of the ; Coupled Cluster Equations; Normal-Ordered Second-Quantized OperatorsWick's Theorem for the Evaluation of Matrix Elements; The Fermi Vacuum and the Particle-Hole Formalism; The Normal-Ordered Electronic Hamiltonian; Simplification of the Coupled Cluster Hamiltonian; The CCSD Energy Equation; The CCSD Amplitude Equations; An Introduction to Coupled Cluster Diagrams; Diagrammatic Representation of the CCSD Energy Equation; Diagrammatic Representation of the CCSD Amplitude Equations; Size Extensivity of the Coupled Cluster Energy; Connection to Many-Body Perturbation Theory; Perturbational Decomposition of the Cluster OperatorsPerturbation Theory Energies from the Coupled Cluster Hamiltonian; The (T) Correction; Computer Implementation of Coupled Cluster Theory; Factorization of the Coupled Cluster Equations; Matrix-Based Storage of Integrals and Amplitudes; Spatial Symmetry Simplifications; Spin Factorization of the Coupled Cluster Equations; Atomic-Orbital-Basis Algorithms; Current Research and Future Directions; Coupled Cluster Theory for Open-Shell Molecules; Spin-Restricted Triple-Excitation Corrections; Brueckner Orbitals in Coupled Cluster Theory; Future Research ProspectsAcknowledgments; References; Introduction to Zeolite Modeling; Introduction; Approaches to Zeolite Modeling; Computational Approaches; Scope of Zeolite Modeling; Models; Quantum Mechanical Models; Potential Models for Framework Modeling; Hybrid Models; Methods; Structure and Periodicity; Summation of Long-Range Interactions; Energy Minimization; Method of Molecular Dynamics; Monte Carlo Methods; Car-Parrinello Approach; Some Selected Applications; Framework Dynamics; Zeolite/Template Interactions: Tetrabutylammonium and Tetrapropylammonium in MEL and MFI Structures; Isomorphic Substitution
• Sommario/riassunto: THIS VOLUME, WHICH IS DESIGNED FOR STAND-ALONE USE IN TEACHING AND RESEARCH, FOCUSES ON QUANTUM CHEMISTRY, AN AREA OF SCIENCE THAT MANY CONSIDER TO BE THE CENTRAL CORE OF COMPUTATIONAL CHEMISTRY. TUTORIALS AND REVIEWS COVER* HOW TO OBTAIN SIMPLE CHEMICAL INSIGHT AND CONCEPTS FROM DENSITY FUNCTIONAL THEORY CALCULATIONS,* HOW TO MODEL PHOTOCHEMICAL REACTIONS AND EXCITED STATES, AND* HOW TO COMPUTE ENTHALPIES OF FORMATION OF MOLECULES.* A FOURTH CHAPTER TRACES CANADIAN RESEARCH IN THE EVOLUTION OF COMPUTATIONAL CHEMISTRY.* ALSO INCLUDED WITH THIS VOLUME IS A SPECIAL TRIBUTE TO