About the Book

Quantum Chemistry

Quantum chemistry is the application of quantum mechanics to problems in chemistry. The fundamental methods of quantum chemistry date back to the earliest days of quantum mechanics in the earlier decades of the twentieth century. Quantum chemistry is based on the postulates of Quantum Mechanics. In this chapter we shall recall some basic aspects of the theory of quantum chemistry with an emphasis on their practical implications for the molecular modeler, and we will try to answer the questions of when to use a quantum chemical method instead of molecular mechanics, which quantum chemical method to choose, and what to expect from the quality of the results. Many aspects of molecular structure and dynamics can be modeled using classical methods in the form of molecular mechanics and dynamics. The classical force field is based on empirical results, averaged over a large number of molecules. Because of this extensive averaging, the results can be good for standard systems, but there are many important questions in chemistry that can not at all be addressed by means of this empirical approach. It integrates the fundamentals of quantum theory with a rigorous introduction to quantum chemistry. It would make a good reference tool for a yearlong introduction to quantum mechanics and quantum chemistry for students and researchers in physical chemistry. CONTENTS : (1)Theory of Quantum Chemistry (2)Reality of Atoms (3)Quantum Theory (4)Quantum Mechanics (5)Wave Mechanics and Wave Equations (6)Bohr's Model of the Atom (7)Quantum of Angular Momentum (8)Hydrogen Atom (9)Classical Simple Harmonic Oscillator (10)Matter and Atoms.