Multireference perturbation study of ClF4+

Abstract

The potential energy surface of ClF₄⁺ has been investigated using a multiconfiguration SCF reference second-order quasidegenerate perturbation theory (MC-QDPT) method with a cc-pVTZ basis set. It is shown that the D_4h structure corresponds to a transition state, which connects two permutational isomers of the C_4v structure, and the C_4v structure also corresponds to a transition state, which connects two permutational isomers of the C_2v global minimum, as for the Hartree–Fock surface characterised in previous work.