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.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
