A theoretical study of the heats of formation of some small molecules using non-empirical wavefunctions

A. C. Hopkinson, K. Yates, I. G. Csizmadia

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Abstract

Total energies, obtained from non-empirical LCAO-MO-SCF calculations on a series of reactions involving only closed-shell molecules and ions, have been used to calculate the heats of formation ΔH2980of a large number of small molecules. The Double-ζ basis set calculations, after empirical corrections for inadequacies in the basis set and systematic errors found in all calculations involving oxygen and carbon atoms, usually predict the heats of formation within 10 kcal/mole of the experimental value. A series of similar calculations predicts the heats of formation of some negative ions for which experimental values are either not available or are unreliable.

Original languageEnglish
Pages (from-to)369-377
Number of pages9
JournalTheoretica chimica acta
Volume23
Issue number4
DOIs
Publication statusPublished - Dec 1 1972

ASJC Scopus subject areas

  • Chiropractics

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