Abstract
The structures of [HCOO] +, [COOH] + and the transition state on the rearrangement path are obtained by the MC SCF gradient method with a 6-31G ★ basis set. The energy barrier of the singlet rearrangement reaction, 8.47 kcal mol , calculated by the MC SCF MRSDQ CI method with a 6-311G ★★ basis set suggests that [HCOO] + is a stable biradical and experimentally observable.
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