Basic Quantum Mechanics and Atomic Structure

CHAPTER 2 Basic Quantum Mechanics and Atomic Structure... 

Temperature units/conversions Periodic table Basic atomic structure Quantum mechanical model Atomic number and isotopes Atoms, molecules, and moles Unit conversions Chemical equations Stoichiometric calculations Week 3 Atmospheric chemistry... 

The basic structure of quantum mechanics and its relationship to physical measurements have been beautifully developed in the textbook of Dirac (1958), which is one of the classics of physics literature. Here we summarise the quantum mechanical ideas necessary for the background to our development of the theory of electron—atom collisions. We introduce notation relevant to our subject. 

Structural formulas serve a key role as devices to facilitate communication of chemical information, but it is important to recognize at the outset that the relationship of a structural formula to molecular structure is a symbolic one. The current system of structural formulas arose largely as a result of chemistry done in the last half of the nineteenth century. Elemental analyses, interrelation of various compounds, and systematic investigation of the reactivity of various functional groups permitted organic chemists to deduce correctly much information about molecular structure. For many molecules, it became possible to draw conclusions as to which atoms were directly connected. Lines drawn between atoms were used to represent direct connections or bonds. These structural deductions predated modern concepts of atomic and molecular structure and of the nature of the forces that bind atoms. With the advent of quantum mechanics and new experimental techniques for accurate determination of such basic structural parameters as bond lengths and bond... 

One might note that an important difference between the structures determined by quantum mechanics and by molecular mechanics depends upon the fact that in quantum mechanics one works with atomic nuclei and electrons. In molecular mechanics, the basic units are atoms. Molecular mechanics can handle many structural problems very well without going into the detail and complexity required when one deals with subatomic particles. 

The quantum mechanical methods described in this book are all molecular orbital (MO) methods, or oriented toward the molecular orbital approach ab initio and semiempirical methods use the MO method, and density functional methods are oriented toward the MO approach. There is another approach to applying the Schrodinger equation to chemistry, namely the valence bond method. Basically the MO method allows atomic orbitals to interact to create the molecular orbitals of a molecule, and does not focus on individual bonds as shown in conventional structural formulas. The VB method, on the other hand, takes the molecule, mathematically, as a sum (linear combination) of structures each of which corresponds to a structural formula with a certain pairing of electrons [16]. The MO method explains in a relatively simple way phenomena that can be understood only with difficulty using the VB method, like the triplet nature of dioxygen or the fact that benzene is aromatic but cyclobutadiene is not [17]. With the application of computers to quantum chemistry the MO method almost eclipsed the VB approach, but the latter has in recent years made a limited comeback [18],... 

The basic principles behind classical mechanics are quite familiar to most of these students. Almost all of them have used F = ma, or can understand that a charge going around in a circle is a current. It is easy to use only these concepts to prove that something is wrong with any classical interpretation of atomic and molecular structure. Quantum mechanics allows us to predict the structure of atoms and molecules in a manner which agrees extremely well with experimental evidence, but the intrinsic logic cannot be understood without equations. 

This book is composed of three Parts. Part I, consisting of the first five chapters, reviews the basic theories of chemical bonding, beginning with a brief introduction to quantum mechanics, which is followed by successive chapters on atomic structure, bonding in molecules, and bonding in solids. Inclusion of the concluding chapter on computational chemistry reflects its increasing importance as an accessible and valuable tool in fundamental research. 

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