[Annual Reports in Computational Chemistry] Annual Reports in Computational Chemistry Volume 8 Volume 8 || A Practical Guide to Reliable First Principles Computational Thermochemistry Predictions Across the Periodic Table

✍ Scribed by Dixon, David A.

• Book ID: 121192656
• Publisher: Elsevier
• Year: 2012
• Tongue: English
• Weight: 217 KB
• Category: Article
• ISBN: 044459440X
• ISSN: 1574-1400
• DOI: 10.1016/B978-0-444-59440-2.00001-6

✦ Synopsis

The Feller-Peterson-Dixon approach to the reliable prediction of thermochemical properties to chemical accuracy is described. The method calculates the total atomization energy of a molecule and then uses experimental atomic heats of formation to calculate the heat of formation. The method is based on extrapolating coupled cluster CCSD(T) calculations of the valence electronic energy to the complete basis set limit followed by additive corrections to the electronic energy including: core-valence interactions, scalar relativistic, spin-orbit, and higher order corrections beyond CCSD(T). Corrections for the nuclear motion in terms of the zero-point energy need to be included and for high-accuracy, Born-Oppenheimer corrections may be added. Issues with these terms and the experimental atomic data are described. A summary of the reliability of the approach is presented.