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Foo-tim Chau, Daniel K. W. Mok, Edmond P. F. Lee and John M. Dyke The Singlet–Triplet Separation in CF2: State-of-the-Art Ab Initio Calculations and Franck–Condon Simulations Including Anharmonicity ChemPhysChem 6

Version of Record online: 6 OCT 2005 | DOI: 10.1002/cphc.200500114

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Predicting the singlet–triplet energy gap: The ã–X̃ emission spectrum of CF2 and the CF2(X̃1A1)+e[LEFTWARDS ARROW]CF2(X̃2B1) and CF23B1)+e[LEFTWARDS ARROW]CF2(X̃2B1) bands in the 364 nm photodetachment spectrum of CF2 have been studied with state-of-the-art ab initio calculations and Franck–Condon spectral simulations including anharmonicity. Comparison between theory and experiment (see figure) shows that this theoretical approach is able to give highly reliable positions of these bands in the photoelectron spectrum of CF2 and a reliable singlet–triplet gap for CF2.

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