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BY-NC-ND 3.0 license Open Access Published by De Gruyter June 2, 2014

Derivation of Theoretical Formulas for Resonance Integrals from Heisenberg Equation of Motion. III. Inclusion of Rydberg and/or Inner Atomic Orbitals in the Formalism of NDO-Method Valid for Transition Metal Compounds

Jerzy Leszczyński and Józef Lipiński

On the basis of the Heisenberg equation of motion and Linderberg-Seamans approximations the analytical formulas for one-electron, two-centre resonance integrals have been derived. The possibility of inclusion of Rydberg and/or inner orbitals to the basis set in the case of d-electron element compounds has been taken into consideration. An application of the derived formulas to the modification of semiempirical, NDO-type methods has been presented. The results of the test INDOL/R version calculations for H2O molecule and MnO4- ion confirm the utility of the method.

Received: 1986-6-14
Published Online: 2014-6-2
Published in Print: 1987-2-1

© 1946 – 2014: Verlag der Zeitschrift für Naturforschung

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

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