- The large 1 1Ag - 2 1Ag C=C stretching vibronic interaction in all-trans polyenes
- Chemical Physics Letters
- Volume | Issue number
- 289 | 1-2
- Pages (from-to)
- Number of pages
- Document type
- Faculty of Science (FNWI)
- Van 't Hoff Institute for Molecular Sciences (HIMS)
An ab initio theoretical approach at several levels of theory is employed to calculate the 11Ag--21Ag- (non)adiabatic vibronic couplings induced by the completely in-phase C=C and C-C bond stretching vibrations of five all-trans polyenes (from butadiene to dodecahexaene). The nonadiabatic couplings are shown to fit a linear relation with the natural logarithm of the number of double bonds, enabling a general law to be developed for the variation of the adiabatic coupling with chain elongation. Lower-level calculations demonstrate that higher-order excitations are important for the accurate calculation of the couplings.
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