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- W2011474543 abstract "The pseudo Jahn–Teller effect is employed to explain the origin of the out-of-plane displacement of the oxygen atom (bending of the C–O group) in the excited singlet 1A2 and triplet 3A2 electronic states of formaldehyde which is planar in the ground state. The ground state, the excited 1A2 and 3A2 states, and several higher excited 1B2 and 3B2 states formed by one-electron MO excitations are calculated in a single-transition approximation and by including configuration interaction with single and double excitations using the GAMESS program. With these data the corresponding pseudo Jahn–Teller coupling constants and the contribution of the B2 states to the instability of the A2 states with respect to the oxygen out-of-plane displacements is estimated, and an explanation of both the larger instability of the triplet state as compared with the singlet state and the elongation of the C–O bond in the bent states is obtained." @default.
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- W2011474543 date "2001-05-01" @default.
- W2011474543 modified "2023-09-23" @default.
- W2011474543 title "Pseudo Jahn–Teller origin of formaldehyde molecular geometry in excited states" @default.
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- W2011474543 doi "https://doi.org/10.1016/s0166-1280(00)00759-4" @default.
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