Estimate of atomization enthalpies in CNDO/2 calculations
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Using the CNDO/2 approximation method, a scheme was proposed for estimating the atomization enthalpies of compounds, which was called the “valence” approximation.
The empirical parameters of K were determined on the basis of a number of simple molecules that belong to different classes of compounds.
A satisfactory agreement of the calculated and experimental atomization enthalpies was obtained for the molecules of nitro compounds as the “valence” approximation.
KeywordsEnthalpy Approximation Method Satisfactory Agreement Empirical Parameter Nitro Compound
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