Models for Bonding in Chemistry

by Magnasco, Valerio

• ISBN13: 9780470667033
• ISBN10: 0470667036
• Edition: 1st
• Format: Paperback
• Copyright: 2010-09-07
• Publisher: WILEY

Summary

A readable little book assisting the student in understandin, 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 a 2x2 Huuml;ckel secular equation, Chapter 2, by far the largest part of the book because of the many implications of the chemical bond, introduces a model of bonding in homonuclear and heteronuclear diatomics, multiple and delocalized bonds in hydrocarbons, and the stereochemistry of chemical bonds in polyatomic molecules, in a word, a model of the strong first-order interactions originating the chemical bond. Chapter 3 the Huuml;ckel model of the linear polyene chain is used to explain the origin of band structure in the 1-dimensional crystal. Chapter 4 deals with a simple two-state model of weak interactions, introducing the reader to understand second-order electric properties of molecules and VdW bonding between closed shells. Lastly, in Chapter 5 studies the structure of H-bonded dimers and the nature of the hydrogen bond, which has a strength intermediate between a VdW bond and a weak chemical bond. Besides a qualitative MO approach based on HOMO-LUMO charge transfer from an electron donor to an electron acceptor molecule, a quantitative electrostatic approach is presented yielding an electrostatic model working even at its simplest pictorial level. A list of alphabetically ordered references, author and subject indices complete the book.

Author Biography

Dr Valerio Magnasco, MRSC, is full Professor of Theoretical Chemistry at the University of Genoa, Italy, presently at the Department of Chemistry and Industrial Chemistry (DCCI) of the Faculty of Mathematical, Physical and Natural Sciences of the University. He is Member of the Royal Society of Chemistry (UK, RSC), the American Institute of Physics (US, AIP), the Physical Chemistry Division of the Italian Chemical Society (Italy, SCI), the Class of Sciences of Accademia Ligure di Scienze e Lettere (Italy, Genova). He is supervising a research group working on the theoretical study of atomic and molecular interactions, and is author or co-author of over 170 scientific papers mostly published on international journals, and of one book on Molecular Quantum Mechanics.

Table of Contents

Preface

Mathematical Foundations

Matrices and Systems of Linear Equations

Properties of Eigenvalues and Eigenvectors

Variational Approximations

The Atomic Units

The Electron Distribution in Molecules

Exchange-Overlap Densities and The Chemical Bond

Short-Range Interactions

The Chemical Bond

An Elementary Molecular Orbital Model

Bond Energies and Pauli Repulsions in Homonuclear Diatomics

Multiple Bonds

The Three-Centre Double Bond in Diborane

The Heteropolar Bond

Stereochemistry of Polyatomic Molecules

sp-Hybridization Effects in First-Row Hydrides

Delocalized Bonds

Appendices

An Introduction to Bonding in Solids

The Linear Polyene Chain

The Closed Polyene Chain

A Model for the One-Dimensional Crystal

Electronic Bands in Crystals

Insulators, Conductors, Semiconductors, and Superconductors

Appendix: The Trigonometric Identity

Long-Range Interactions

The Van der Waals (VdW) Bond

Introduction

Elements of Rayleigh-Schroedinger (RS) Perturbation Theory

Molecular Interactions

The Two-State Model of Long-Range Interactions

The Van der Waals Interactions

The C₆ Dispersion Coefficient for the H-H Interaction

The Van der Waals Bond

The Keesom Interaction

The Hydrogen Bond

A Molecular Orbital Model of The Hydrogen Bond

Electrostatic Interactions and The Hydrogen Bond

The Electrostatic Model of The Hydrogen Bond

The Rg-HF Heterodimers

References

Author Index

Subject Index

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