Record Nr.

UNINA9910140807403321

Autore

Magnasco Valerio

Titolo

Models for bonding in chemistry [[electronic resource] /] / Valerio Magnasco

Pubbl/distr/stampa


Hoboken, : Wiley, 2010

ISBN

1-282-77312-7

9786612773129

1-119-95734-6

1-119-97198-5

0-470-66975-6

Descrizione fisica

1 online resource (234 p.)

Disciplina

541/.224

Soggetti

Chemical bonds

Molecular structure - Mathematical models

Lingua di pubblicazione

Inglese

Formato

Materiale a stampa

Livello bibliografico

Monografia

Note generali

Description based upon print version of record.

Nota di bibliografia

Includes bibliographical references and index.

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

Sommario/riassunto

A readable little book assisting the student in understanding, in a nonmathematical way, the essentials of the different bonds occurring in chemistry. Starting with a short, self-contained,introduction, Chapter 1 presents the essential elements of the variation approach to either total or second-order molecular energies, the system of atomic units (au) necessary to simplify all mathematical expressions, and an introductory description of the electron distribution in molecules. Using mostly 2x2 Hückel secular equations, Chapter 2, by far the largest part of the book because of the many implicat