Abstract
Ab initio SCF calculations of the static longitudinal polarizability and hyperpolarizability for polydiacetylene (PDA) and polybutatriene (PBT) oligomers through C 26 are carried out using STO-3G and 4–31G bases. The results, i.e. property versus chain length, are fairly similar to previous semi-empirical INDO results. For PBT there is no evidence of saturation as the chain length increases. Extrapolation to the infinite polymer limit for PDA involves large uncertainties, though less so than for polyacetylene. A scaled semi-empirical method is suggested to overcome the extrapolation problem and is applied to PDA.
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.
