The RHF/6-31G longitudinal vibrational second hyperpolarizabilities of increasingly longer polyacetylene chains have been computed within the double harmonic approximation. The [α2]0,0 contribution converges rapidly with chain length to an asymptotic limit 30% larger than its electronic counterpart. The [μβ]0,0 term converges much more slowly. It is only 4% of the electronic term for C16H18, the longest oligomer considered here, but the ratio is growing rapidly with chain length.
|Number of pages||4|
|Publication status||Published - 15 Mar 1997|
- Ab initio quantum chemical methods and calculations
- Non-linear optical properties
- Polyacetylene and derivatives