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Electronic structure of saturated hydrocarbons in the semiempirical equivalent orbital method

✍ Scribed by P. N. Dyachkov; A. A. Levin

Publisher: Springer
Year: 1974
Tongue: English
Weight: 254 KB
Volume: 33
Category: Article
ISSN: 1432-2234
DOI: 10.1007/bf00551159

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It is shown that the ab znitio STO-3G treatment applied to simple saturated linear, branched and cyclic hydrocarbons, assuming standard geometries, yields orbital energies e p -3 G for their canonical orbitals yl which correlate perfectly with the observed C2, ionization energies If", if Koopmuns' a

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