Abstract
Using the LC-ωPBE/6-311++G(d,p)//LC-ωPBE/6-311G(d,p) approach, we have computed the structures, the longitudinal electronic polarizabilities and second hyperpolarizabilities of polydiacetylene and polybutatriene oligomers of increasing size (up to 48 carbon atoms). It turns out that infinitely long polybutatriene chains are about 2.6 (3.3) more polarisable than the corresponding polyacetylene (polydiacetylene). The second hyperpolarizability of polybutatriene is 10 (25) times larger than for polyacetylene (polydiacetylene). Comparisons with previous Hartree–Fock and MP2 results are also carried out.
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.
