Abstract
The dependence of the resonance integral βij calculated from a new semiempirical formula on the distance between the atoms has been investigated in methods with zero differential overlap. The differences between the results for characteristics of the electronic structure of hydrocarbon molecules in the ordinary and modified methods are insignificant owing to the small difference in βij for the ordinary and modified methods in the region for intramolecular interactions. In the region for intermolecular interactions the new formulas correspond to slower decay of the absolute value of βij than in the CNDO/2 and INDO methods.
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Translated from Teoreticheskaya i Éksperimental'naya Khimiya, Vol. 21, No. 5, pp. 580–583, September–October, 1985.
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Khalbaev, B.K., Misurkin, I.A. Dependence of the resonance integral on the distance in modified zdo methods. Theor Exp Chem 21, 553–556 (1985). https://doi.org/10.1007/BF00944090
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DOI: https://doi.org/10.1007/BF00944090