✦ LIBER ✦
Influence of basis set and electron correlation on calculated barriers to 1,2-hydrogen shifts. The oxoniomethylene cation: A new CH3O+ isomer?
✍ Scribed by Ross H. Nobes; Leo Radom; William R. Rodwell
- Publisher
- Elsevier Science
- Year
- 1980
- Tongue
- English
- Weight
- 328 KB
- Volume
- 74
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
Ab initlo molecular orbital theory has been used to study the intramolecular rearrangement of ethyiidene to ethylene and of the ovoniomethylene catlon to the hydrolymethyl cation. Optmuzed geometries of stable isomers and transition struttures have been determined uwg gra&ent procedures and the 4-31G basis set. Improved energy comparisons have been obtamed with the double-zeta plus polanzatxon 6-31Gce bassls set with electron correlation incorporated at the levels of second-(hlP2) and third-(hIP3) order McilJer-Plesset perturbation theory.