A theoretical study on the potential surfaces of the lower electronic states of HCO
- 15 March 1979
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 70 (6) , 2904-2913
- https://doi.org/10.1063/1.437828
Abstract
The results of a b i n i t i o potential‐energy surface calculations are presented for the lowest four doublet states of HCO. A conical Jahn–Teller intersection was found between the lowest two 2 A′ surfaces. The equilibrium geometries of the lowest two quartet states were also calculated. Discussion is primarily focused on the assignment of the hydrocarbon flame bands. The A bands of the hydrocarbon flame bands are assigned as a ?2 A′→?2 A′ transition which concurs with Dixon’s speculation. As for the ? state which is the origin of the B bands, the most probable state is the bent second 2 A ″ state which is described by the configuration (6a′)2(7a′)2(1a ″)1.Keywords
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