TY - JOUR
T1 - Ab initio longitudinal polarizabilities of conjugated stereoregular polymers with a carbon backbone
AU - Champagne, Benoît
AU - Öhrn, Yngve
PY - 1994/1/28
Y1 - 1994/1/28
N2 - Ab initio coupled (random phase approximation) and uncoupled (sum over states) Hartree-Fock calculations of the asymptotic longitudinal polarizabilities 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 polarizability calculations and to available experimental values. For polybutatriene where finite oligomeric calculations failed to give the asymptotic value, we estimate the asymptotic longitudinal polarizabilities per unit length to be 19.3 and 68.4 atomic units in the minimal STO-3G atomic basis at the uncoupled and coupled Hartree-Fock levels, respectively.
AB - Ab initio coupled (random phase approximation) and uncoupled (sum over states) Hartree-Fock calculations of the asymptotic longitudinal polarizabilities 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 polarizability calculations and to available experimental values. For polybutatriene where finite oligomeric calculations failed to give the asymptotic value, we estimate the asymptotic longitudinal polarizabilities per unit length to be 19.3 and 68.4 atomic units in the minimal STO-3G atomic basis at the uncoupled and coupled Hartree-Fock levels, respectively.
UR - http://www.scopus.com/inward/record.url?scp=0000321846&partnerID=8YFLogxK
U2 - 10.1016/0009-2614(93)E1438-M
DO - 10.1016/0009-2614(93)E1438-M
M3 - Article
AN - SCOPUS:0000321846
SN - 0009-2614
VL - 217
SP - 551
EP - 558
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 5-6
ER -