Abstract
An expression is given which fairly accurately provides valence-state energies. It is shown that one can formally attribute the meaning of the one-centre integrals to the coefficients in such an expression. In this way one also obtains the criteria of Pariser and Parr. Moreover, if one introduces such semi-empirical integrals in the expression which gives the vertical ionization potentials and electron affinities, one obtains the corresponding experimental values. On the basis of these facts usage of such semi-empirical integrals in the M.O.-L.C.A.O. theory is proposed. A discussion of the advantages and the limitations of its application is made.
Keywords
Expression (computer science)IonizationBasis (linear algebra)Valence (chemistry)Meaning (existential)Ionization energyElectronMolecular orbitalPhysicsMathematicsTheoretical physicsComputational chemistryQuantum mechanicsChemistryComputer scienceMoleculeGeometryPhilosophy
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Publication Info
- Year
- 1966
- Type
- article
- Volume
- 10
- Issue
- 2
- Pages
- 97-109
- Citations
- 104
- Access
- Closed
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Cite This
L. Oleari,
L. Di Sipio,
G. De Michelis
(1966).
The evaluation of the one-centre integrals in the semi-empirical molecular orbital theory.
Molecular Physics
, 10
(2)
, 97-109.
https://doi.org/10.1080/00268976600100161
Identifiers
- DOI
- 10.1080/00268976600100161