Theoretical Treatments Of Hydrogen Bonding

This book presents the reader with the state of the art of the key theoretical approaches to hydrogen bonding and considers the hydrogen bond from the various aspects. The first five chapters are devoted to the methods used for treating the electronic basis of hydrogen bonding, including a consideration of the electrostatic model, density, functional theory and molecular orbital methods. Later chapters consider the dynamic of hydrogen bonds with particular attention to the treatment of proton transfer; manifestations of dynamics as reflected in infrared spectra and nuclear magnetic relaxation are also considered. Hydrogen bonding in liquids and solids such as ferroelectrics are included. It concludes with an epilogue which discusses the likely development of hydrogen bond computations in very large chemical systems.

Duaan Had~i is the author of Theoretical Treatments of Hydrogen Bonding, published by Wiley.