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• W2037391524 abstract "The formaldehyde molecule (H2CO) is nonplanar in the excited Ã1A2 and ã3A2 electronic states. We have developed the “semirigid invertor” Hamiltonian to calculate the rotation-inversion energy levels of such a molecule, and used least-squares fitting to determine the inversion potential function and geometrical parameters from the data for H2CO and D2CO in both these states. In the model the bond lengths and HCH angle are allowed to vary as the molecule inverts and this semirigid flexibility improves the fit. We confirm previous experimental findings that the barrier to inversion in the triplet state is more than twice that of the singlet state; these results do not accord with ab initio calculations." @default.
• W2037391524 created "2016-06-24" @default.
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• W2037391524 date "1982-07-01" @default.
• W2037391524 modified "2023-09-25" @default.
• W2037391524 title "The geometry and the inversion potential function of formaldehyde in the and electronic states" @default.
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• W2037391524 doi "https://doi.org/10.1016/0022-2852(82)90298-3" @default.
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