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
This publication has 29 references indexed in Scilit:
- Variable Integrals Method. IIThe Journal of Chemical Physics, 1971
- Ground states of .sigma.-bonded molecules. I. Semiempirical S.C.F. molecular orbital treatment of hydrocarbonsJournal of the American Chemical Society, 1967
- A Semiempirical Treatment of Molecular Structures. III. Equipotential Orbitals for Polyatomic SystemsJournal of the American Chemical Society, 1965
- Solvent and substituent effects on the n → π* absorption bands of some ketonesSpectrochimica Acta, 1965
- A Semiempirical Treatment of molecular Structures. II. Molecular Terms and Application to diatomic MoleculesJournal of the American Chemical Society, 1964
- Valence-states of boron, carbon, nitrogen and oxygenJournal of Inorganic and Nuclear Chemistry, 1962
- Electronegativity. I. Orbital Electronegativity of Neutral AtomsJournal of the American Chemical Society, 1962
- Infrared studies of hydrogen bonding in alcohol-base systemsSpectrochimica Acta, 1961
- An Improvement in the π-Electron Approximation in LCAO MO TheoryThe Journal of Chemical Physics, 1953
- Formulas and Numerical Tables for Overlap IntegralsThe Journal of Chemical Physics, 1949