Reviews in computational chemistry . Volume 20 / / edited by, Kenny B. Lipkowitz ... [et al.]

• Pubblicazione: Hoboken, N.J., : Wiley-VCH, c2004
• Edizione: 1st ed.
• Descrizione fisica: 1 online resource (485 p.)
• Disciplina: 542.85; 542/.8
• Soggetto topico: Chemistry - Data processing; Chemistry - Computer simulation
• Altri autori: LipkowitzKenny 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 20; Preface; Contents; Contributors; Contributors to Previous Volumes; 1. Valence Bond Theory, Its History, Fundamentals, and Applications: A Primer; Introduction; A Story of Valence Bond Theory, Its Rivalry with Molecular Orbital Theory, Its Demise, and Eventual Resurgence; Roots of VB Theory; Origins of MO Theory and the Roots of VB-MO Rivalry; The ""Dance"" of Two Theories: One Is Up, the Other Is Down; Are the Failures of VB Theory Real Ones?; Modern VB Theory: VB Theory Is Coming of Age; Basic VB Theory; Writing and Representing VB Wave Functions ; The Relationship between MO and VB Wave FunctionsFormalism Using the Exact Hamiltonian; Qualitative VB Theory; Some Simple Formulas for Elementary Interactions; Insights of Qualitative VB Theory; Are the ""Failures"" of VB Theory Real?; Can VB Theory Bring New Insight into Chemical Bonding?; VB Diagrams for Chemical Reactivity; VBSCD: A General Model for Electronic Delocalization and Its Comparison with the Pseudo-Jahn-Teller Model; What Is the Driving Force, s or p, Responsible for the D(6h) Geometry of Benzene?; VBSCD: The Twin-State Concept and Its Link to Photochemical Reactivity ; The Spin Hamiltonian VB TheoryTheory; Applications; Ab Initio VB Methods; Orbital-Optimized Single-Configuration Methods; Orbital-Optimized Multiconfiguration VB Methods; Prospective; Appendix; A.1 Expansion of MO Determinants in Terms of AO Determinants; A.2 Guidelines for VB Mixing; A.3 Computing Mono-Determinantal VB Wave Functions with Standard Ab Initio Programs; Acknowledgments; References; 2. Modeling of Spin-Forbidden Reactions; Overview of Reactions Requiring Two States; Spin-Forbidden Reaction, Intersystem Crossing; Spin-Orbit Coupling as a Mechanism for Spin-Forbidden Reaction ; General ConsiderationsAtomic Spin-Orbit Coupling; Molecular Spin-Orbit Coupling; Crossing Probability; Fermi Golden Rule; Landau-Zener Semiclassical Approximation; Methodologies for Obtaining Spin-Orbit Matrix Elements; Electron Spin in Nonrelativistic Quantum Mechanics; Klein-Gordon Equation; Dirac Equation; Foldy-Wouthuysen Transformation; Breit-Pauli Hamiltonian; Z(eff) Method; Effective Core Potential-Based Method; Model Core Potential-Based Method; Douglas-Kroll Transformation; Potential Energy Surfaces; Minimum Energy Crossing-Point Location ; Available Programs for Modeling Spin-Forbidden ReactionsApplications to Spin-Forbidden Reactions; Diatomic Molecules; Polyatomic Molecules; Phenyl Cation; Norborene; Conjugated Polymers; CH((2)P) + N(2) -> HCN + N((4)S); Molecular Properties; Dynamical Aspects; Other Reactions; Biological Chemistry; Concluding Remarks; Acknowledgments; References; 3. Calculation of the Electronic Spectra of Large Molecules; Introduction; Types of Electronic Spectra; Types of Excited States; Theory; Excitation Energies; Transition Moments; Vibrational Structure; Quantum Chemical Methods; Case Studies ; Vertical Absorption Spectra
• Sommario/riassunto: THIS VOLUME, LIKE THOSE PRIOR TO IT, FEATURES CHAPTERS BY EXPERTS IN VARIOUS FIELDS OF COMPUTATIONAL CHEMISTRY. TOPICS COVERED IN VOLUME 20 INCLUDE VALENCE THEORY, ITS HISTORY, FUNDAMENTALS, AND APPLICATIONS; MODELING OF SPIN-FORBIDDEN REACTIONS; CALCULATION OF THE ELECTRONIC SPECTRA OF LARGE MOLECULES; SIMULATING CHEMICAL WAVES AND PATTERNS; FUZZY SOFT-COMPUTING METHODS AND THEIR APPLICATIONS IN CHEMISTRY; AND DEVELOPMENT OF COMPUTATIONAL MODELS FOR ENZYMES, TRANSPORTERS, CHANNELS, AND RECEPTORS RELEVANT TO ADME/TOX.FROM REVIEWS OF THE SERIES""Reviews in Computational Chemistry remain
• Titolo autorizzato: Reviews in computational chemistry
• ISBN: 1-280-54213-6; 9786610542130; 0-471-67884-8; 0-471-67885-6
• Formato: Materiale a stampa
• Livello bibliografico: Monografia
• Lingua di pubblicazione: Inglese
• Record Nr.: 9910818437403321
• Lo trovi qui: Univ. Federico II
• Serie: Reviews in Computational Chemistry