Molecular orbital dissociation energies
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W.A. Lathan; W.J. Hehre; J.A. Pople
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Article
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1969
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Elsevier Science
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English
β 157 KB
Dissociation energies for the Cl and C2 hydrocarbons are calculated within the LCAO SCF framework using a minimal basis set of Slattr-type atomic orbitals. With the exception of the diatomic dissociation energies of C2 and CH calculated values are in good agreement with experiment. H atom -0.4949 C2