Computational Thermochemistry: Prediction and Estimatoin of Molecular Thermodynamics

Irikura K.K., Frurip D.J.

Computational Thermochemistry is the first book to cover this topic, and it combines accessible introductory material with state-of-the-art advances. The volume includes chapters on reaction rates for gas-phase reactions, solvation models, and phase-change enthalpies. The techniques span empirical estimation through the highest-level ab initio methods, and the appendices provide valuable information on current databases and software, along with a glossary and numerous worked examples.