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Molecular orbital dissociation energies for small hydrocarbons

✍ Scribed by W.A. Lathan; W.J. Hehre; J.A. Pople

Book ID
103008268
Publisher
Elsevier Science
Year
1969
Tongue
English
Weight
157 KB
Volume
3
Category
Article
ISSN
0009-2614

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✦ Synopsis

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 (lx+) g -74.4222 C atom -37.2287 C2H -75.1961 CR -37.7703 C2R2 -75.8562 CH2 (triplet)

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