Ab initio longitudinal polarizabilities of conjugated stereoregular polymers with a carbon backbone

✍ Scribed by Benoît Champagne; Yngve Öhrn

• Book ID: 103032843
• Publisher: Elsevier Science
• Year: 1994
• Tongue: English
• Weight: 755 KB
• Volume: 217
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(93)e1438-m

✦ Synopsis

Ab initio coupled (random phase approximation) and uncoupled (sum over states) Hartree-Fock calculations of the asymptotic longitudinal polarixabilities are carried out for conjugated infinite periodic systems with a carbon backbone: polyacetylene, polyyne, polydiacetylene, and polybutatriene. Direct polymeric methods are employed and compared to values extrapolated from finite oligomeric longitudinal polar&ability calculations and to available experimental values. For polybutatriene where finite oligomeric calculations failed to give the asymptotic value, we estimate the asymptotic longitudinal polar&abilities per unit length to be 19.3 and 68.4 atomic units in the minimal SIG-3G atomic basis at the uncoupled and coupled Hartree-Fock levels, respectively.