Variable Integrals Method. II
- 1 June 1971
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 54 (11), 4538-4541
- https://doi.org/10.1063/1.1674718
Abstract
A new type of semitheoretical formula for core resonance integrals, which includes no arbitrary adjusting molecular parameters, is derived. Using this new semitheoretical formula a modified Pariser–Parr–Pople type SCFMO method, the variable integrals method II (VI/2), is proposed, and applied to various types of molecules from ethylene, formaldehyde, to benzene derivatives, heterocyclic systems, and so on. The agreement between the calculated transition energies by the VI/2 method and the observed ones is quite satisfactory and in not a few cases more improved results have been obtained by this method than by the other semiempirical MO methods.Keywords
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