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Publication Citation: Obtaining Molecular Thermochemistry From Calculations

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Author(s): Karl K. Irikura;
Title: Obtaining Molecular Thermochemistry From Calculations
Published: September 30, 2007
Abstract: There are several computational approaches for predicting gas-phase, molecular thermochemistry. For common organic compounds, empirical methods are quick to compute and have been effectively parameterized. For uncommon compounds, the relative robustness of ab initio methods compensates their moderate or high computational costs. Intermediate situations may be addressed using semiempirical molecular orbital theory. When using ab initio methods for predicting thermochemistry, a good choice of working reaction provides dramatically improved reliability. At the opposite extreme, atomization reactions are only compatible with high-level, composite, parameterized methods. Some simple guidelines are helpful for designing good working reactions and for identifying molecules for which ab initio methods may perform poorly.
Citation: Obtaining Molecular Thermochemistry From Calculations
Publisher: Book Chapter Comprehensive Kinetics series (Elsevier), Volume Editors: R.W. Carr and M.R. Zachariah,
Volume: 42
Pages: pp. 7 - 42
Keywords: Ab initio,computational chemistry,density functional theory,kinetics,quantum chemistry,semiempirical,thermochemistry
Research Areas: