Derivation of theoretical formulas for resonance integrals from Heisenberg equation of motion
- 1 August 1982
- journal article
- research article
- Published by Wiley in International Journal of Quantum Chemistry
- Vol. 22 (2) , 253-263
- https://doi.org/10.1002/qua.560220204
Abstract
On the basis of the Heisenberg equation of motion and the Linderberg–Seamans approximations, useful formulas for, β‐resonance integrals in the all‐valence NDO‐like semiempirical methods have been derived. The case of s, p, d basis sets of atomic orbitals has been considered.Keywords
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