Journal of Chemical Physics, Vol.110, No.6, 3241-3250, 1999
Density functional calculation of structure and vibrational spectra of polyenes
The vibrational frequencies of a number of all trans polyenes H-(CH= CH)(n) - H ranging from n = 1 to n = 2 have been calculated within the density functional approach using a generalized gradient corrected exchange-correlation functional and a gaussian basis set. A remarkably good agreement with available experimental data is obtained. A correlation of the normal frequencies along the polyene series is presented describing the motions according to a nodal analysis. The results obtained are also correlated with the vibrations of an infinite polyenic chain.
Keywords:MOLECULAR-ORBITAL CALCULATIONS;GAUSSIAN-BASIS SETS;FORCE-FIELDS;ORGANIC-MOLECULES;LINEAR POLYENES;MOLLER-PLESSET;RAMAN-SPECTRA;POLYACETYLENE;FREQUENCIES;TRANS;TRANS-1;3;5;7-OCTATETRAENE