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Ab initio scf studies on thioformic acid: basis-set effects

✍ Scribed by Tuija Raaska; Henrik Kunttu; Markku Ra̋sa̋nen


Book ID
113256904
Publisher
Elsevier Science
Year
1989
Tongue
English
Weight
632 KB
Volume
201
Category
Article
ISSN
0166-1280

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## Abstract __Ab initio__ molecular‐orbital theory has been used to study the 1,3‐sigmatropic hydrogen rearrangements: propene β†’ propene, formic acic β†’ formic acid, and vinyl alcohol β†’ acetaldehyde. Fully optimized structures of stable molecules and transition states have been determined using grad