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Thermal rearrangements of the homotropylium cation: An MO investigation of some relevant stationary points on the potential energy surface

โœ Scribed by Mario Barzaghi; Carlo Gatti


Book ID
119117224
Publisher
Elsevier Science
Year
1988
Tongue
English
Weight
345 KB
Volume
166
Category
Article
ISSN
0166-1280

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The ground state potential energy surface for the C2H,...S02 complex has been extensively investigated at the Hartree-Fock (HF) level of theory employing the 6-3 1 G\*\* basis set. Electron correlation effects were assessed by second-order Moller-Plesset perturbation theory in single point calculati