Hydrogen Bonding

TL;DR: The hydrogen bond is extensively studied using quantum chemical computations, which have yielded valuable insights into its fundamental nature. Such methods enable probing subtle electronic structure and examining inaccessible potential energy surface regions. The book explores the power of quantum chemistry in analyzing the hydrogen bond phenomenon and provides a systematic account of findings from decades of calculations.

Abstract: Abstract Because of the importance of the hydrogen bond, there have been scores of insights gained about its fundamental nature by quantum chemical computations over the years. Such methods can probe subtle characteristics of the electronic structure and examine regions of the potential energy surface that are simply not accessible by experimental means. The maturation of the techniques, codes, and computer hardware have permitted calculations of unprecedented reliability and rivaling the accuracy of experimental data. This book strives first toward an appreciation of the power of quantum chemistry to analyse the deepest roots of the hydrogen bond phenomenon. It offers a systematic and understandable account of decades of such calculations, focusing on the most important findings. This book provides readers with the tools to understand the original literature, and to perhaps carry out some calculations of their very own on systems of interest.