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A chemist's guide to valence bond theory [[electronic resource] /] / Sason Shaik, Philippe C. Hiberty
| A chemist's guide to valence bond theory [[electronic resource] /] / Sason Shaik, Philippe C. Hiberty |
| Autore | Shaik Sason S. <1943-> |
| Pubbl/distr/stampa | Hoboken, N.J., : Wiley-Interscience, c2008 |
| Descrizione fisica | 1 online resource (332 p.) |
| Disciplina | 541/.224 |
| Altri autori (Persone) | HibertyPhilippe C |
| Soggetto topico | Valence (Theoretical chemistry) |
| ISBN |
1-281-13485-6
9786611134853 0-470-19259-3 0-470-19258-5 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
A CHEMIST'S GUIDE TO VALENCE BOND THEORY; CONTENTS; PREFACE; 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 O(2) Failure; 1.5.2 The C(4)H(4) Failure; 1.5.3 The C(5)H(5)(+) Failure; 1.5.4 The Failure Associated with the Photoelectron Spectroscopy of CH(4)
1.6 Valence Bond is a Legitimate Theory Alongside Molecular Orbital Theory1.7 Modern VB Theory: Valence Bond Theory is Coming of Age; 2 A Brief Tour Through Some Valence Bond Outputs and Terminology; 2.1 Valence Bond Output for the H(2) Molecule; 2.2 Valence Bond Mixing Diagrams; 2.3 Valence Bond Output for the HF Molecule; 3 Basic Valence Bond Theory; 3.1 Writing and Representing Valence Bond Wave Functions; 3.1.1 VB Wave Functions with Localized Atomic Orbitals; 3.1.2 Valence Bond Wave Functions with Semilocalized AOs; 3.1.3 Valence Bond Wave Functions with Fragment Orbitals 3.1.4 Writing Valence Bond Wave Functions Beyond the 2e/2c Case3.1.5 Pictorial Representation of Valence Bond Wave Functions by Bond Diagrams; 3.2 Overlaps between Determinants; 3.3 Valence Bond Formalism Using the Exact Hamiltonian; 3.3.1 Purely Covalent Singlet and Triplet Repulsive States; 3.3.2 Configuration Interaction Involving Ionic Terms; 3.4 Valence Bond Formalism Using an Effective Hamiltonian; 3.5 Some Simple Formulas for Elementary Interactions; 3.5.1 The Two-Electron Bond; 3.5.2 Repulsive Interactions in Valence Bond Theory; 3.5.3 Mixing of Degenerate Valence Bond Structures 3.5.4 Nonbonding Interactions in Valence Bond Theory3.6 Structural Coefficients and Weights of Valence Bond Wave Functions; 3.7 Bridges between Molecular Orbital and Valence Bond Theories; 3.7.1 Comparison of Qualitative Valence Bond and Molecular Orbital Theories; 3.7.2 The Relationship between Molecular Orbital and Valence Bond Wave Functions; 3.7.3 Localized Bond Orbitals: A Pictorial Bridge between Molecular Orbital and Valence Bond Wave Functions; Appendix; 3.A.1 Normalization Constants, Energies, Overlaps, and Matrix Elements of Valence Bond Wave Functions 3.A.1.1 Energy and Self-Overlap of an Atomic Orbital-Based Determinant3.A.1.2 Hamiltonian Matrix Elements and Overlaps between Atomic Orbital-Based Determinants; 3.A.2 Simple Guidelines for Valence Bond Mixing; Exercises; Answers; 4 Mapping Molecular Orbital-Configuration Interaction to Valence Bond Wave Functions; 4.1 Generating a Set of Valence Bond Structures; 4.2 Mapping a Molecular Orbital-Configuration Interaction Wave Function into a Valence Bond Wave Function; 4.2.1 Expansion of Molecular Orbital Determinants in Terms of Atomic Orbital Determinants 4.2.2 Projecting the Molecular Orbital-Configuration Interaction Wave Function Onto the Rumer Basis of Valence Bond Structures |
| Record Nr. | UNINA-9910144262203321 |
Shaik Sason S. <1943->
|
||
| Hoboken, N.J., : Wiley-Interscience, c2008 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
A chemist's guide to valence bond theory / / Sason Shaik, Philippe C. Hiberty
| A chemist's guide to valence bond theory / / Sason Shaik, Philippe C. Hiberty |
| Autore | Shaik Sason S. <1943-> |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | Hoboken, N.J., : Wiley-Interscience, c2008 |
| Descrizione fisica | 1 online resource (332 p.) |
| Disciplina | 541/.224 |
| Altri autori (Persone) | HibertyPhilippe C |
| Soggetto topico | Valence (Theoretical chemistry) |
| ISBN |
9786611134853
9781281134851 1281134856 9780470192597 0470192593 9780470192580 0470192585 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
A CHEMIST'S GUIDE TO VALENCE BOND THEORY; CONTENTS; PREFACE; 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 O(2) Failure; 1.5.2 The C(4)H(4) Failure; 1.5.3 The C(5)H(5)(+) Failure; 1.5.4 The Failure Associated with the Photoelectron Spectroscopy of CH(4)
1.6 Valence Bond is a Legitimate Theory Alongside Molecular Orbital Theory1.7 Modern VB Theory: Valence Bond Theory is Coming of Age; 2 A Brief Tour Through Some Valence Bond Outputs and Terminology; 2.1 Valence Bond Output for the H(2) Molecule; 2.2 Valence Bond Mixing Diagrams; 2.3 Valence Bond Output for the HF Molecule; 3 Basic Valence Bond Theory; 3.1 Writing and Representing Valence Bond Wave Functions; 3.1.1 VB Wave Functions with Localized Atomic Orbitals; 3.1.2 Valence Bond Wave Functions with Semilocalized AOs; 3.1.3 Valence Bond Wave Functions with Fragment Orbitals 3.1.4 Writing Valence Bond Wave Functions Beyond the 2e/2c Case3.1.5 Pictorial Representation of Valence Bond Wave Functions by Bond Diagrams; 3.2 Overlaps between Determinants; 3.3 Valence Bond Formalism Using the Exact Hamiltonian; 3.3.1 Purely Covalent Singlet and Triplet Repulsive States; 3.3.2 Configuration Interaction Involving Ionic Terms; 3.4 Valence Bond Formalism Using an Effective Hamiltonian; 3.5 Some Simple Formulas for Elementary Interactions; 3.5.1 The Two-Electron Bond; 3.5.2 Repulsive Interactions in Valence Bond Theory; 3.5.3 Mixing of Degenerate Valence Bond Structures 3.5.4 Nonbonding Interactions in Valence Bond Theory3.6 Structural Coefficients and Weights of Valence Bond Wave Functions; 3.7 Bridges between Molecular Orbital and Valence Bond Theories; 3.7.1 Comparison of Qualitative Valence Bond and Molecular Orbital Theories; 3.7.2 The Relationship between Molecular Orbital and Valence Bond Wave Functions; 3.7.3 Localized Bond Orbitals: A Pictorial Bridge between Molecular Orbital and Valence Bond Wave Functions; Appendix; 3.A.1 Normalization Constants, Energies, Overlaps, and Matrix Elements of Valence Bond Wave Functions 3.A.1.1 Energy and Self-Overlap of an Atomic Orbital-Based Determinant3.A.1.2 Hamiltonian Matrix Elements and Overlaps between Atomic Orbital-Based Determinants; 3.A.2 Simple Guidelines for Valence Bond Mixing; Exercises; Answers; 4 Mapping Molecular Orbital-Configuration Interaction to Valence Bond Wave Functions; 4.1 Generating a Set of Valence Bond Structures; 4.2 Mapping a Molecular Orbital-Configuration Interaction Wave Function into a Valence Bond Wave Function; 4.2.1 Expansion of Molecular Orbital Determinants in Terms of Atomic Orbital Determinants 4.2.2 Projecting the Molecular Orbital-Configuration Interaction Wave Function Onto the Rumer Basis of Valence Bond Structures |
| Record Nr. | UNINA-9910813258303321 |
|
Shaik Sason S. <1943->
|
||
| Hoboken, N.J., : Wiley-Interscience, c2008 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Frontier orbitals : a practical manual / / Nguyen Trong Anh [[electronic resource]]
| Frontier orbitals : a practical manual / / Nguyen Trong Anh [[electronic resource]] |
| Autore | Nguyên Trong Anh <1935-> |
| Pubbl/distr/stampa | Chichester, England ; ; Hoboken, NJ, : John Wiley & Sons Ltd, c2007 |
| Descrizione fisica | 1 online resource (xiv, 287 p. ) : ill. ; |
| Disciplina | 541/.224 |
| Soggetto topico |
Molecular orbitals
Physical organic chemistry |
| Soggetto genere / forma | Electronic books |
| ISBN | 0-470-06570-2 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | CHAPTER I. What can we do with Frontier Orbitals? -- CHAPTER II. Atomic and molecular orbitals -- CHAPTER III. The perturbation method -- CHAPTER IV. Absolute and relative reactivities -- CHAPTER V. Regioselectivity -- CHAPTER VI. Stereoselectivity -- CHAPTER VII. Some structural problems -- CHAPTER VIII. Going further |
| Record Nr. | UNINA-9910144320903321 |
|
Nguyên Trong Anh <1935->
|
||
| Chichester, England ; ; Hoboken, NJ, : John Wiley & Sons Ltd, c2007 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Frontier orbitals : a practical manual / / Nguyen Trong Anh [[electronic resource]]
| Frontier orbitals : a practical manual / / Nguyen Trong Anh [[electronic resource]] |
| Autore | Nguyên Trong Anh <1935-> |
| Pubbl/distr/stampa | Chichester, England ; ; Hoboken, NJ, : John Wiley & Sons Ltd, c2007 |
| Descrizione fisica | 1 online resource (xiv, 287 p. ) : ill. ; |
| Disciplina | 541/.224 |
| Soggetto topico |
Molecular orbitals
Physical organic chemistry |
| ISBN | 0-470-06570-2 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | CHAPTER I. What can we do with Frontier Orbitals? -- CHAPTER II. Atomic and molecular orbitals -- CHAPTER III. The perturbation method -- CHAPTER IV. Absolute and relative reactivities -- CHAPTER V. Regioselectivity -- CHAPTER VI. Stereoselectivity -- CHAPTER VII. Some structural problems -- CHAPTER VIII. Going further |
| Record Nr. | UNINA-9910830953803321 |
|
Nguyên Trong Anh <1935->
|
||
| Chichester, England ; ; Hoboken, NJ, : John Wiley & Sons Ltd, c2007 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Frontier orbitals : a practical manual / / Nguyen Trong Anh [[electronic resource]]
| Frontier orbitals : a practical manual / / Nguyen Trong Anh [[electronic resource]] |
| Autore | Nguyên Trong Anh <1935-> |
| Pubbl/distr/stampa | Chichester, England ; ; Hoboken, NJ, : John Wiley & Sons Ltd, c2007 |
| Descrizione fisica | 1 online resource (xiv, 287 p. ) : ill. ; |
| Disciplina | 541/.224 |
| Soggetto topico |
Molecular orbitals
Physical organic chemistry |
| ISBN | 0-470-06570-2 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | CHAPTER I. What can we do with Frontier Orbitals? -- CHAPTER II. Atomic and molecular orbitals -- CHAPTER III. The perturbation method -- CHAPTER IV. Absolute and relative reactivities -- CHAPTER V. Regioselectivity -- CHAPTER VI. Stereoselectivity -- CHAPTER VII. Some structural problems -- CHAPTER VIII. Going further |
| Record Nr. | UNINA-9911020112903321 |
|
Nguyên Trong Anh <1935->
|
||
| Chichester, England ; ; Hoboken, NJ, : John Wiley & Sons Ltd, c2007 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Graph-theoretical matrices in chemistry / / Duanka Janeic, University of Primorska, Faculty of Mathematics, Natural Sciences and Information Technologies, Koper, Slovenia; Ante Milicevic, The Institute for Medical Research and Occupatio
| Graph-theoretical matrices in chemistry / / Duanka Janeic, University of Primorska, Faculty of Mathematics, Natural Sciences and Information Technologies, Koper, Slovenia; Ante Milicevic, The Institute for Medical Research and Occupatio |
| Autore | Janeic Duanka |
| Pubbl/distr/stampa | Boca Raton : , : CRC Press, , [2015] |
| Descrizione fisica | 1 online resource (174 p.) |
| Disciplina | 541/.224 |
| Soggetto topico |
Chemical structure
Molecules - Models |
| ISBN | 0-429-17223-0 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Front Cover; Contents; Preface to the Second Edition; Preface to the First Edition; Chapter 1: Introduction; Chapter 2: The Adjacency Matrix and Related Matrices; Chapter 3: Incidence Matrices; Chapter 4: The Distance Matrix and Related Matrices; Chapter 5: Special Matrices; Chapter 6: Graphical Matrices; Chapter 7: Concluding Remarks; Back Cover |
| Record Nr. | UNINA-9910788117303321 |
|
Janeic Duanka
|
||
| Boca Raton : , : CRC Press, , [2015] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Graph-theoretical matrices in chemistry / / Duanka Janeic, University of Primorska, Faculty of Mathematics, Natural Sciences and Information Technologies, Koper, Slovenia; Ante Milicevic, The Institute for Medical Research and Occupatio
| Graph-theoretical matrices in chemistry / / Duanka Janeic, University of Primorska, Faculty of Mathematics, Natural Sciences and Information Technologies, Koper, Slovenia; Ante Milicevic, The Institute for Medical Research and Occupatio |
| Autore | Janeic Duanka |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | Boca Raton : , : CRC Press, , [2015] |
| Descrizione fisica | 1 online resource (174 p.) |
| Disciplina | 541/.224 |
| Soggetto topico |
Chemical structure
Molecules - Models |
| ISBN |
9781040213919
104021391X 9780429172236 0429172230 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Front Cover; Contents; Preface to the Second Edition; Preface to the First Edition; Chapter 1: Introduction; Chapter 2: The Adjacency Matrix and Related Matrices; Chapter 3: Incidence Matrices; Chapter 4: The Distance Matrix and Related Matrices; Chapter 5: Special Matrices; Chapter 6: Graphical Matrices; Chapter 7: Concluding Remarks; Back Cover |
| Record Nr. | UNINA-9910957215603321 |
|
Janeic Duanka
|
||
| Boca Raton : , : CRC Press, , [2015] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Information origins of the chemical bond [[electronic resource] /] / Roman F. Nalewajski
| Information origins of the chemical bond [[electronic resource] /] / Roman F. Nalewajski |
| Autore | Nalewajski R. F (Roman F.) |
| Pubbl/distr/stampa | New York, : Nova Science Publishers, c2010 |
| Descrizione fisica | 1 online resource (198 p.) |
| Disciplina | 541/.224 |
| Collana | Chemistry research and applications series |
| Soggetto topico |
Chemical bonds
Chemistry |
| Soggetto genere / forma | Electronic books. |
| ISBN | 1-61122-929-4 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910452440503321 |
|
Nalewajski R. F (Roman F.)
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||
| New York, : Nova Science Publishers, c2010 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Information origins of the chemical bond [[electronic resource] /] / Roman F. Nalewajski
| Information origins of the chemical bond [[electronic resource] /] / Roman F. Nalewajski |
| Autore | Nalewajski R. F (Roman F.) |
| Pubbl/distr/stampa | New York, : Nova Science Publishers, c2010 |
| Descrizione fisica | 1 online resource (198 p.) |
| Disciplina | 541/.224 |
| Collana | Chemistry research and applications series |
| Soggetto topico |
Chemical bonds
Chemistry |
| ISBN | 1-61122-929-4 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910779635703321 |
|
Nalewajski R. F (Roman F.)
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||
| New York, : Nova Science Publishers, c2010 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Models for bonding in chemistry [[electronic resource] /] / Valerio Magnasco
| Models for bonding in chemistry [[electronic resource] /] / Valerio Magnasco |
| Autore | Magnasco Valerio |
| Pubbl/distr/stampa | Hoboken, : Wiley, 2010 |
| Descrizione fisica | 1 online resource (234 p.) |
| Disciplina | 541/.224 |
| Soggetto topico |
Chemical bonds
Molecular structure - Mathematical models |
| ISBN |
1-282-77312-7
9786612773129 1-119-95734-6 1-119-97198-5 0-470-66975-6 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Models for Bonding in Chemistry; Contents; Preface; 1 Mathematical Foundations; 1.1 MATRICES AND SYSTEMS OF LINEAR EQUATIONS; 1.2 PROPERTIES OF EIGENVALUES AND EIGENVECTORS; 1.3 VARIATIONAL APPROXIMATIONS; 1.4 ATOMIC UNITS; 1.5 THE ELECTRON DISTRIBUTION IN MOLECULES; 1.6 EXCHANGE-OVERLAP DENSITIES AND THE CHEMICAL BOND; Part 1: Short-range Interactions; 2 The Chemical Bond; 2.1 AN ELEMENTARY MOLECULAR ORBITAL MODEL; 2.2 BOND ENERGIES AND PAULI REPULSIONS IN HOMONUCLEAR DIATOMICS; 2.2.1 The Hydrogen Molecular Ion H+2 (N = 1); 2.2.2 The Hydrogen Molecule H2 (N = 2)
2.2.3 The Helium Molecular Ion He+2 (N = 3)2.2.4 The Helium Molecule He2 (N = 4); 2.3 MULTIPLE BONDS; 2.3.1 s2p2 Description of the Double Bond; 2.3.2 B 2 1 B 2 2 Bent (or Banana) Description of the Double Bond; 2.3.3 Hybridization Effects; 2.3.4 Triple Bonds; 2.4 THE THREE-CENTRE DOUBLE BOND IN DIBORANE; 2.5 THE HETEROPOLAR BOND; 2.6 STEREOCHEMISTRY OF POLYATOMIC MOLECULES; 2.6.1 The Molecular Orbital Model of Directed Valency; 2.6.2 Analysis of the MO Bond Energy; 2.7 sp-HYBRIDIZATION EFFECTS IN FIRST-ROW HYDRIDES; 2.7.1 The Methane Molecule; 2.7.2 The Hydrogen Fluoride Molecule 2.7.3 The Water Molecule2.7.4 The Ammonia Molecule; 2.8 DELOCALIZED BONDS; 2.8.1 The Ethylene Molecule; 2.8.2 The Allyl Radical; 2.8.3 The Butadiene Molecule; 2.8.4 The Cyclobutadiene Molecule; 2.8.5 The Benzene Molecule; 2.9 APPENDICES; 2.9.1 The Second Derivative of the H€uckel Energy; 2.9.2 The Set of Three Coulson's Orthogonal Hybrids; 2.9.3 Calculation of Coefficients of Real MOs for Benzene; 3 An Introduction to Bonding in Solids; 3.1 THE LINEAR POLYENE CHAIN; 3.1.1 Butadiene N = 4; 3.2 THE CLOSED POLYENE CHAIN; 3.2.1 Benzene N = 6; 3.3 A MODEL FOR THE ONE-DIMENSIONAL CRYSTAL 3.4 ELECTRONIC BANDS IN CRYSTALS3.5 INSULATORS, CONDUCTORS, SEMICONDUCTORS AND SUPERCONDUCTORS; 3.6 APPENDIX: THE TRIGONOMETRIC IDENTITY; Part 2: Long-Range Interactions; 4 The van der Waals Bond; 4.1 INTRODUCTION; 4.2 ELEMENTS OF RAYLEIGH-SCHRÖDINGER (RS) PERTURBATION THEORY; 4.3 MOLECULAR INTERACTIONS; 4.3.1 Non-expanded Energy Corrections up to Second Order; 4.3.2 Expanded Energy Corrections up to Second Order; 4.4 THE TWO-STATE MODEL OF LONG-RANGE INTERACTIONS; 4.5 THE van der WAALS INTERACTIONS; 4.5.1 Atom-Atom Dispersion; 4.5.2 Atom-Linear Molecule Dispersion 4.5.3 Atom-Linear Dipolar Molecule10 Induction4.6 THE C6 DISPERSIONCOEFFICIENT FOR THE H-H INTERACTION; 4.7 THE van der WAALS BOND; 4.8 THE KEESOM INTERACTION; 5 The Hydrogen Bond; 5.1 A MOLECULAR ORBITAL MODEL OF THE HYDROGEN BOND; 5.2 ELECTROSTATIC INTERACTIONS AND THE HYDROGEN BOND; 5.2.1 The Hydrogen Fluoride Dimer (HF)2; 5.2.2 The Water Dimer (H2O)2; 5.3 THE ELECTROSTATIC MODEL OF THE HYDROGEN BOND; 5.4 THE Rg-HF HETERODIMERS; References; Author Index; Subject Index |
| Record Nr. | UNINA-9910140807403321 |
|
Magnasco Valerio
|
||
| Hoboken, : Wiley, 2010 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
