Reviews in computational chemistry . Volume 15 [[electronic resource] /] / edited by Kenny B. Lipkowitz and Donald B. Boyd

• Pubblicazione: New York, : Wiley-VCH, 2000
• Descrizione fisica: 1 online resource (364 p.)
• Disciplina: 542.85; 542/.8
• Soggetto topico: Chemistry - Data processing; Chemistry - Mathematics
• Altri autori: LipkowitzKenny B BoydDonald B
• 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 15; Contents; Kohn-Sham Density Functional Theory: Predicting and Understanding Chemistry; Introduction; Scope; Historical Overview; Outline; The Kohn-Sham Molecular Orbital Model; MO-Theoretical Analysis of Chemical Bonding: Beyond a Qualitative MO Theory; Introduction; Electrostatic Interaction and Steric Repulsion; Attractive Orbital Interactions; Interplay of Steric Repulsion and Orbital Interaction; The Electron Pair Bond and Pauli Repulsion; Introduction; The Potential Energy Surfaces of CN and CP Dimers ; Bonding in CN and CP Dimers: Qualitative ConsiderationsBonding in CN and CP Dimers: Quantitative Analysis; Summary; The Three-Electron Bond and One-Electron Bonding; Introduction; The Fragment Approach to the Three-Electron Bond; Summary; The Role of Steric Repulsion in Bonding Models; Introduction; Structure and Inversion Barrier in AH.3 Radicals; Interhydrogen Steric Repulsion Versus A-H Electronic Interaction in AH; 3 Radicals; Summary; Strongly Polar Electron Pair Bonding; Introduction; The Polar C-Li Electron Pair Bond in Monomeric CH3Li ; The Polar C-Li Electron Pair Bond in Tetrameric CH3LiAnalysis of the Charge Distributions in CH3Li Oligomers; Summary; Conclusions and Outlook; Acknowledgments; References; A Computational Strategy for Organic Photochemistry; Introduction; Modeling Photochemical Reactions; Aims and Objectives; Characterization of Conical Intersections; "Noncrossing Rule" and Conical Intersections; Conical Intersection Structure; An Example: The S,/So Conical Intersection of Benzene; Practical Computation of Photochemical Reaction Paths ; Quantum Chemical Methods and Software for Excited State Energy and Gradient ComputationsConical Intersection Optimization; Locating Decay Paths from a Conical Intersection; Semiclassical Trajectories; Mechanistic Organic Photochemistry: Some Case Studies; Three-Electron Conical Intersections of Conjugated Hydrocarbons; Conical Intersections of n--7t"" Excited States; The S1/S0 Conical Intersection of Protonated Schiff Bases; Competitive Ground State Relaxation Paths from Conical Intersection; Competitive Excited State Photoisomerization Paths; Conclusions; Acknowledgments; References ; Theoretical Methods for Computing Enthalpies of Formation of Gaseous CompoundsIntroduction; Enthalpies of Formation; Overview of Theoretical Methods; Test Sets for Assessments of Predictive Methods; Quantum Chemical Methods; Ab Initio Molecular Orbital Methods; Extrapolation Methods; Density Functional Methods; Semiempirical Molecular Orbital Methods; Illustrative Examles of Quantum Chemical Methods; Empirical Methods; Bond Energy Approach; Benson's Method; Correcting from the Condensed Phase to the Gas Phase; Concluding Remarks; Acknowledgments; References ; The Development of Computational Chemistry in Canada
• 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 QC
• Titolo autorizzato: Reviews in computational chemistry
• ISBN: 1-282-30828-9; 9786612308284; 0-470-12592-6; 0-470-12619-1
• Formato: Materiale a stampa
• Livello bibliografico: Monografia
• Lingua di pubblicazione: Inglese
• Record Nr.: 9910144320303321
• Lo trovi qui: Univ. Federico II
• Serie: Reviews in Computational Chemistry