Title: Influence of basis set and electron correlation on calculated barriers to 1,2-hydrogen shifts. The oxoniomethylene cation: A new CH3O+ isomer?
Abstract: Ab initio molecular orbital theory has been used to study the intramolecular rearrangement of ethylidene to ethylene and of the oxoniomethylene cation to the hydroxymethyl cation. Optimized geometries of stable isomers and transition structures have been determined using gradient procedures and the 4-31G basis set. Improved energy comparisons have been obtained with the double-zeta plus polarization 6-3IG++ basis set with electron correlation incorporated at the levels of second- (MP2) and third- (MP3) order Møller—Plesset perturbation theory.
Publication Year: 1980
Publication Date: 1980-09-01
Language: en
Type: article
Indexed In: ['crossref']
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Cited By Count: 26
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