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Issue 10, 2002
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Multireference perturbation study of ClF4+

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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 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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Publication details

The article was received on 10 Sep 2001, accepted on 14 Jan 2002 and first published on 09 Apr 2002


Article type: Paper
DOI: 10.1039/B108187J
Citation: Phys. Chem. Chem. Phys., 2002,4, 1722-1724
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    Multireference perturbation study of ClF4+

    T. Taketsugu and D. J. Wales, Phys. Chem. Chem. Phys., 2002, 4, 1722
    DOI: 10.1039/B108187J

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