Abstract
On the basis of the Heisenberg equation of motion and Linderberg-Seamans approximations useful formulas for β-resonance integrals in the NDO-like semiempirical methods have been derived. The case ofs,p-electron elements has been investigated. The possibility of inclusion of Rydberg and/or inner orbitals in the basis set of the valence orbitals has been taken into consideration. The results of the test INDOL/R method calculations of vertical transition energies for H2 and H2O molecules has been presented.
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Lipiński, J., Leszczyński, J. Derivation of theoretical formulas for resonance integrals from Heisenberg equation of motion. Theoret. Chim. Acta 63, 305–312 (1983). https://doi.org/10.1007/BF01151607
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DOI: https://doi.org/10.1007/BF01151607