Ab initio rotation-vibration transition moments for CH2 in the X̃3B1 and ã1A1 electronic states
作者： P.R Bunker , S.R Langhoff
DOI: 10.1016/0022-2852(83)90238-2
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摘要: Abstract Ab initio dipole moments have been computed at nine nuclear geometries for both the X 3 B 1 and a A electronic states of methylene (CH2). These values used to calculate some rotation-vibration transition states. The ν1 ν3 fundamental bands in state are found be very small (both ⋍ 0.003 D) whereas they quite large (0.098 0.070 D, respectively). moment is calculated 1.7 which three times larger than that state.
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