On a modified INDO SCF MO CI method
- 1 January 1973
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 58 (1), 334-339
- https://doi.org/10.1063/1.1678926
Abstract
A new semitheoretical formula for the core resonance integral which contains no arbitrary adjusting molecular parameter is introduced in the semiempirical INDO SCF MO CI method. This SCF method is applied to ethylene, formaldehyde, trans‐acrolein, trans‐glyoxal, formamide, ketene, diazomethane, acetone, and methanol as well as acetone‐methanol 1:1 hydrogen bonding models. The agreement between the calculated transition energies and the observed ones was quite satisfactory.Keywords
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