Computational Organic Chemistry
Chapter One
Quantum Mechanics for Organic
Chemistry
Computational chemistry, as explored in this book, will be restricted to quantum
mechanical descriptions of the molecules of interest. This should not be taken as
a slight upon alternative approaches, principally molecular mechanics. Rather, the
aim of this book is to demonstrate the power of high-level quantum computations
in offering insight towards understanding the nature of organic molecules-their
structures, properties, and reactions-and to show their successes and point out
the potential pitfalls. Furthermore, this book will address applications of traditional
ab initio and density functional theory methods to organic chemistry, with little
mention of semi-empirical methods. Again, this is not to slight the very important
contributions made from the application of Complete Neglect of Differential
Overlap (CNDO) and its progeny. However, with the ever-improving speed of computers
and algorithms, ever-larger molecules are amenable to ab initio treatment,
making the semi-empirical and other approximate methods for tr ... read full excerpt from Computational Organic Chemistry ebook
