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Showing 1 - 2 of 2 matches in All Departments
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 Huckel secular equations, 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. In Chapter 3 the Huckel 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, 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.
The second edition of "Elementary Molecular Quantum Mechanics"
shows the methods of molecular quantum mechanics for graduate
University students of Chemistry and Physics. This readable book
teaches in detail the mathematical methods needed to do working
applications in molecular quantum mechanics, as a preliminary step
before using commercial programmes doing quantum chemistry
calculations. This book aims to bridge the gap between the classic
Coulson s Valence, where application of wave mechanical principles
to valence theory is presented in a fully non-mathematical way, and
McWeeny s Methods of Molecular Quantum Mechanics, where recent
advances in the application of quantum mechanical methods to
molecular problems are presented at a research level in a full
mathematical way. Many examples and mathematical points are given
as problems at the end of each chapter, with a hint for their
solution. Solutions are then worked out in detail in the last
section of each Chapter.
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