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Journal of molecular modeling
| Journal of molecular modeling |
| Pubbl/distr/stampa | Berlin, : Springer, ©1996- |
| Soggetto topico |
Molecules - Models
Molecular structure - Mathematical models Molecular structure - Data processing Molécules - Modèles Structure moléculaire - Modèles mathématiques Structure moléculaire - Informatique Molekulardesign Zeitschrift Online-Ressource Models, Molecular Models, Chemical Molecular Structure |
| Soggetto genere / forma |
Periodicals.
Zeitschrift Online-Publikation Periodical |
| ISSN | 0948-5023 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Periodico |
| Lingua di pubblicazione | eng |
| Record Nr. | UNISA-996207326603316 |
| Berlin, : Springer, ©1996- | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. di Salerno | ||
| ||
Journal of molecular modeling
| Journal of molecular modeling |
| Pubbl/distr/stampa | Berlin, : Springer, ©1996- |
| Soggetto topico |
Molecules - Models
Molecular structure - Mathematical models Molecular structure - Data processing Molécules - Modèles Structure moléculaire - Modèles mathématiques Structure moléculaire - Informatique Molekulardesign Zeitschrift Online-Ressource Models, Molecular Models, Chemical Molecular Structure |
| Soggetto genere / forma |
Periodicals.
Zeitschrift Online-Publikation Periodical |
| ISSN | 0948-5023 |
| Formato | Materiale a stampa |
| Livello bibliografico | Periodico |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910147292203321 |
| Berlin, : Springer, ©1996- | ||
| 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 | ||
| ||
Models for bonding in chemistry / / Valerio Magnasco
| Models for bonding in chemistry / / Valerio Magnasco |
| Autore | Magnasco Valerio |
| Edizione | [2nd ed.] |
| 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-9910815525803321 |
|
Magnasco Valerio
|
||
| Hoboken, : Wiley, 2010 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
