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A Chemist's Guide to Valence Bond Theory - Sason Shaik; Philippe C. Hiberty
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A Chemist's Guide to Valence Bond Theory - Erstausgabe

2007, ISBN: 9780470192580

eBooks, eBook Download (PDF), 1. Auflage, Modern valence bond theory and state-of-the-art methodologies Since the 1980s, valence bond (VB) theory has enjoyed a renaissance characterized … Mehr…

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This reference on current VB theory and applications presents a practical system that can be applied to a variety of chemical problems in a uniform manner.After explaining basic VB theory… Mehr…

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ISBN: 9780470192580

This reference on current VB theory and applications presents a practical system that can be applied to a variety of chemical problems in a uniform manner.After explaining basic VB theory… Mehr…

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A Chemist's Guide to Valence Bond Theory - Erstausgabe

2007, ISBN: 9780470192580

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A Chemist's Guide to Valence Bond Theory
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9780470192580

Detailangaben zum Buch - A Chemist's Guide to Valence Bond Theory


EAN (ISBN-13): 9780470192580
ISBN (ISBN-10): 0470192585
Erscheinungsjahr: 2008
Herausgeber: John Wiley & Sons
240 Seiten
Sprache: eng/Englisch

Buch in der Datenbank seit 2010-01-24T19:39:07+01:00 (Berlin)
Detailseite zuletzt geändert am 2023-08-23T00:23:06+02:00 (Berlin)
ISBN/EAN: 9780470192580

ISBN - alternative Schreibweisen:
0-470-19258-5, 978-0-470-19258-0
Alternative Schreibweisen und verwandte Suchbegriffe:
Autor des Buches: jim goldberg
Titel des Buches: all chemist, valence theory

Daten vom Verlag:

Autor/in: Sason Shaik; Philippe C. Hiberty
Titel: A Chemist's Guide to Valence Bond Theory
Verlag: Wiley-Interscience; John Wiley & Sons
332 Seiten
Erscheinungsjahr: 2008-07-12
Sprache: Englisch
119,99 € (DE)
Not available (reason unspecified)

EA; E107; E-Book; Nonbooks, PBS / Chemie/Physikalische Chemie; Physikalische Chemie; Chemie; Chemische Bindung; Chemistry; Computational Chemistry & Molecular Modeling; Computational Chemistry u. Molecular Modeling; Physical Chemistry; Physics; Physik; Physikalische Chemie; Quantenphysik u. Feldtheorie; Quantum Physics & Field Theory; Physikalische Chemie; Computational Chemistry u. Molecular Modeling; Quantenphysik u. Feldtheorie; BB

Preface. Chapter 1. A Brief Story of Valence Bond Theory, Its Rivalry With Molecular Orbital Theory, Its Demise, And Resurgence. 1.1. Roots of VB Theory. 1.2. Origins of MO Theory and the Roots of VB-MO Rivalry. 1.3. One Theory is Up the Other is Down.. 1.4. Mythical Failures of VB Theory: More Ground is Gained by MO Theory. 1.5. Are the Failures of VB Theory Real?. 1.5.1. The O2 "Failure". 1.5.2. The C4H4 "Failure". 1.5.3. The C5H5+ "Failure". 1.5.4. The "Failure" Associated with the Photoelectron Spectroscopy (PES) of CH4 . 1.6. VB is a Legitimate Theory Alongside MO Theory. 1.7. Modern VB Theory: VB Theory is Coming of Age. Chapter 2. A Brief Tour Through Some Valence Bond Outputs and Terminology. 2.1. VB Output for the H2 Molecule. 2.2. VB Mixing Diagrams. 2.3. VB Output for the HF Molecule. Chapter 3. Basic Valence Bond Theory. 3.1. Writing and Representing VB Wave. Chapter 4. Mapping Molecular Orbitals-Configuration Interaction to Valence Bond Wave Functions. 4.1. Generating a set of VB structures. 4.2. Mapping a Molecular Orbital-Configuration Interaction. 4.3. Using Half-Determinants to Calculate Overlaps between Valence Bond Structures. 5. Are the "Failures" of Valence Bond Theory Real? 5.1. Introduction. 5.2. The Triplet Ground State of Dioxygen. 5.3. Aromaticity-Antiaromaticity in Ionic Rings CnHn+/- 5.4. Aromaticity / Antiaromaticity in Neutral Rings. 5.5. The Valence Ionization Spectrum of CH4 5.6. The Valence Ionization Spectrum of H2O and the "Rabbit-Ear" Lone Pairs. 5.7. A Summary. 6. Valence Bond Diagrams for Chemical Reactivity. 6.1. Introduction. 6.2. Two Archetypal Valence Bond Diagrams. 6.3. The Valence Bond State Correlation Diagram Model and Its General Outlook on Reactivity. 6.4. Construction of Valance Bond State Correlation Diagram Model and Its General Outlook on Reactivity. 6.4. Construction of Valence Bond State Correlation Diagrams for Elementary Processes. 6.5. Barrier Expressions Based on the Valence Bond State Correlation Diagram Model. 6.6. Making Qualitative Reactivity Predictions with the Valence bond State correlation Diagram. 6.7. Valence Bond Configuration mixing Diagrams: General Features. 6.8. Valence Bond Configuration Mixing Diagram. 6.9. Valence Bond Configuration Mixing Diagram. 6.10. Valence Bond State Correlation Diagram: A General Model for Electronic Delocalization in Clusters. 6.11. Valence Bond State Correlation Diagram: Application to Photochemical Reactivity. 6.12. A Summary. 7. Using Valence Bond Theory to Compute and Conceptualize Excited States. 7.1. Excited States of a Single Bond. 7.2. Excited States of Molecules with conjugated Bonds. 7.3. A Summary. 8. Spin Hamiltonian Valence bond Theory and its Applications to Organic Radicals, Diradicals, and Polyradicals. 8.1. A Topological Semiempirical Hamiltonian. 8.2. Applications. 8.3. A Summary. 9. Currently Available AB Initio Valence Bond Computational Methods and their Principles. 9.1. Introduction. 9.2. Valence Bond Methods Based on Semilocalized Orbitals. 9.3. Valence Bond Methods Based on Localized Orbitals. 9.4. Methods for Getting Valence Bond Quantities. 9.5. A Valence Bond Methods with Polarizable Continuum Model. 10. Do Your Own Valence Bond Calculations-A Practical Guide. 10.1. Introduction. 10.2. Wave Functions and Energies for the Ground State of F2. 10.3. Valence Bond Calculations of Diabatic States and Resonance Energies. 10.4. Comments on Calculations of VBSCDs and VBCMDs. Epilogue. Glossary. Index.

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