Computational Thermochemistry: Prediction and Estimation of Molecular Thermodynamics (ACS Symposium Series)

By Frurip Irikura, Karl K. Irikura, American Chemical Society, et al.

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.

• Format: Hardcover
• Language: English
• ISBN: 0841235333
• ISBN13: 9780841235335
• Release Date: February 1998
• Publisher: American Chemical Society
• Length: 480 Pages
• Weight: 1.65 lbs.
• Dimensions: 9.1" x 1.2" x 5.8"
• Age Range: 3 years and under