Ground States of σ-Bonded Molecules. IV. The MINDO Method and Its Application to Hydrocarbons
- 1 February 1969
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 50 (3), 1262-1274
- https://doi.org/10.1063/1.1671186
Abstract
A simple semiempirical valence shell SCF MO treatment of hydrocarbons is described which enables their heats of formation to be calculated to within a few kilocalories per mole, and which can be applied to a wide variety of saturated, unsaturated, and aromatic hydrocarbons including strained microcyclic systems. Geometries have to be assumed since the method does not lead to correct predictions of bond lengths, and it also fails to predict correctly the relative energies of rotational isomers. Otherwise the method is both simpler and more accurate than the PNDO treatment described in Papers I–III.Keywords
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