Multireference perturbation study of ClF4+

文献情報

出版日 2002-04-09

DOI 10.1039/B108187J

インパクトファクター 3.676

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要旨

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.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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