Abstract
A modification of the MNDO method is suggested based on the relation ζA=ζA 0(1 + ϰAQA) for Slater parameters that takes into account the dependence of overlap integrals and the MNDO parameters (expressed via these integrals) on atomic charges QA. The core parameters Uμμ include corrections for nonorthogonality of basis functions of atoms in a molecule. For free atoms, the parameters were determined from the condition of reproducible electron affinities. The method is advantageous for calculating the heats of formation of anions, particularly those with the charge concentrated on one atom.
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Institute of Chemical Kinetics and Combustion, Siberian Branch, Russian Academy of Sciences. Translated fromZhurnal Strukturnoi Khimii, Vol. 35, No. 1, pp. 3–11, January-February, 1994.
Translated by O. Kharlamova
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Usubalieva, G.E., Schastnev, P.V. A modified MNDO procedure for calculating the heats of formation of organic anions. J Struct Chem 35, 1–8 (1994). https://doi.org/10.1007/BF02578494
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DOI: https://doi.org/10.1007/BF02578494