A theoretical study on the potential surfaces of the lower electronic states of HCO
作者： Kiyoshi Tanaka , Ernest R. Davidson
DOI: 10.1063/1.437828
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摘要: The results of ab initio potential‐energy surface calculations are presented for the lowest four doublet states HCO. A conical Jahn–Teller intersection was found between two 2A′ surfaces. equilibrium geometries quartet were also calculated. Discussion is primarily focused on assignment hydrocarbon flame bands. bands assigned as a ?2A′→?2A′ transition which concurs with Dixon’s speculation. As ? state origin B bands, most probable bent second 2A″ described by configuration (6a′)2(7a′)2(1a″)1.
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