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Paper
Phys. Chem. Chem. Phys., 2002, 4, 1722 - 1724, DOI: 10.1039/b108187j
Multireference perturbation study of ClF4+
Tetsuya Taketsugu and David J. Wales
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 D4h structure corresponds to a transition state, which connects two permutational isomers of the C4v structure, and the C4v structure also corresponds to a transition state, which connects two permutational isomers of the C2v global minimum, as for the Hartree–Fock surface characterised in previous work.
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