Chemical Physics letters

We performed ab initio molecular orbital (MO) calculations using Hartree--Fock SCF, and second- and fourth-order Møller--Plesset perturbation theory for hydrogen migration reactions on the singlet vinyl fluoride potential energy surface. We used different basis sets and polarization functions to obtain the stationary point geometries and activation barriers. Basis set and the polarization function extension have small effects, while the correlation energy evaluation leads to new conclusions for one of the studied reactions: the product singlet CHCH2F is not a true local minimum on the potential energy surface.