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- W2069037155 abstract "Geometries of several states of ClOO and OClO have been calculated at the SCF level using a double-zeta plus polarization basis set. Multi-reference CI calculations at these geometries have been used to give energy separations. It is confirmed that the ground states of both isomers are adiabatically correlated on the same potential surface (2A″ in C5 symmetry) and that the first excited states (2A′) are also adiabatically correlated. A previous suggestion that the first excited surface may be relevant for understanding chlorine-oxygen reactions is confirmed." @default.
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- W2069037155 date "1985-05-01" @default.
- W2069037155 modified "2023-10-17" @default.
- W2069037155 title "The low-lying electronic states of OClO and ClOO" @default.
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- W2069037155 doi "https://doi.org/10.1016/0009-2614(85)80138-x" @default.
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