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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
| Frontier orbitals : a practical manual / / Nguyen Trong Anh |
| 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 | ||
| ||
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 | ||
| ||
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.)
|
||
| 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.)
|
||
| New York, : Nova Science Publishers, c2010 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Information origins of the chemical bond / / Roman F. Nalewajski
| Information origins of the chemical bond / / Roman F. Nalewajski |
| Autore | Nalewajski R. F (Roman F.) |
| Edizione | [1st ed.] |
| 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 |
| Nota di contenuto |
Intro -- INFORMATION ORIGINS OF THE CHEMICAL BOND -- INFORMATION ORIGINS OF THE CHEMICAL BOND -- CONTENTS -- ACRONYMS -- PREFACE -- Chapter 1 INTRODUCTION TO INFORMATION THEORY -- 1.1. ENTROPY AND INFORMATION -- 1.2. RELATIVE MEASURES OF INFORMATION CONTENT -- 1.3. DEPENDENT PROBABILITY DISTRIBUTIONS -- 1.4. COMMUNICATION SYSTEMS AND THEIR ENTROPY/INFORMATION DESCRIPTORS -- 1.5. SEVERAL PROBABILITY SCHEMES -- 1.6. VARIATIONAL PRINCIPLES -- Chapter 2 SCHRÖDINGER EQUATIONS FROM FISHER INFORMATION -- 2.1. FISHER INFORMATION FOR COMPLEX PROBABILITY AMPLITUDES -- 2.2. CONTINUITY EQUATIONS -- 2.3. STATIONARY SCHRÖDINGER EQUATION AS INFORMATION PRINCIPLE -- 2.4. TIME-DEPENDENT SCHRÖDINGER EQUATION FROM FISHER INFORMATION -- 2.5. INFORMATION PRINCIPLE GENERATING KOHN-SHAM EQUATIONS -- 2.6. INFORMATION PRINCIPLE FOR ADIABATIC SEPARATION OF ELECTRONS AND NUCLEI -- 2.7. SUPERPOSITION PRINCIPLES -- Chapter 3 ELECTRON DISTRIBUTIONS AS CARRIERS OF INFORMATION IN MOLECULES -- 3.1. ALTERNATIVE LOCAL INFORMATION PROBES OF CHEMICAL BONDS -- 3.2. COMPARISON BETWEEN DENSITY-DIFFERENCE AND INFORMATION-DISTANCE DIAGRAMS -- 3.3. ENTROPY DISPLACEMENT DESCRIPTORS -- 3.4. ILLUSTRATIVE APPLICATION TO PROPELLANES -- Chapter 4 BONDED ATOMS FROM INFORMATION THEORY -- 4.1. CHEMICAL CONCEPTS -- 4.2. STOCKHOLDER ATOMS-IN-MOLECULES -- 4.3. INFORMATION-THEORETIC JUSTIFICATION -- 4.4. REPRESENTATIVE INFORMATION DENSITIES -- Chapter 5 IMPORTANCE OF NON-ADDITIVE INFORMATION MEASURES -- 5.1. ALTERNATIVE RESOLUTIONS AND THEIR ADDITIVE AND NON-ADDITIVE COMPONENTS -- 5.2. ELECTRON LOCALIZATION FUNCTION -- 5.3. CONTRA-GRADIENCE CRITERION OF BOND LOCALIZATION -- 5.4. ILLUSTRATIVE APPLICATIONS -- 5.5. CONCLUDING REMARKS -- Chapter 6 ORBITAL COMMUNICATION THEORY OF THE CHEMICAL BOND -- 6.1. INTRODUCTION -- 6.2. MOLECULAR INFORMATION SYSTEM IN ATOMIC ORBITAL RESOLUTION.
6.3. COVALENT AND IONIC DESCRIPTORS OF CHEMICAL BONDS -- 6.4. TWO-ORBITAL MODEL OF CHEMICAL BOND -- 6.5. BOND-WEIGHTED CHANNELS AND WIBERG INDEX -- 6.6. ADDITIVE AND NON-ADDITIVE INFORMATION CHANNELS -- 6.7. MANY-ORBITAL PHENOMENA IN OCT -- CONCLUSION -- Appendix A INFORMATION CONTINUITY REVISITED -- A.1. PROBABILITY, CURRENT AND INFORMATION DENSITIES -- A.2. TIME-DEPENDENT PHEMOMENA AND STATIONARY ACTION PRINCIPLE -- A.3. PROBABILITY CONTINUITY -- A.4. STATIONARY-STATE RELATIONS -- A.5. INFORMATION BALANCE -- Appendix B CONDITIONAL PROBABILITIES FROM THE BOND-PROJECTED SUPERPOSITION PRINCIPLE -- Appendix C MANY-STATE SUPERPOSITION PERSPECTIVE -- Appendix D COUPLING APPROACH TO MANY-ORBITAL BOND INTERACTIONS -- ACKNOWLEDGMENTS -- BIBLIOGRAPHY -- INDEX -- Blank Page. |
| Record Nr. | UNINA-9910959670803321 |
|
Nalewajski R. F (Roman F.)
|
||
| New York, : Nova Science Publishers, c2010 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
