TY - JOUR
T1 - The role of solitons in the first Bu excited state of polyene chains
T2 - From short polyenes to polyacetylene
AU - Brédas, J. L.
AU - Heeger, A. J.
N1 - Funding Information:
This work was supported by the National Science Foundation MRG grant (DMR 87-03399). The authors also acknowledge the support of their collaboration by NATO Scientific Affairs Division under Contract 84/407. JLB is indebted to the Institute of Polymers and Organic Solids for making possible his very stimulating stay in Santa Barbara.
PY - 1989/1/6
Y1 - 1989/1/6
N2 - We present calculations on the geometry of the first 1Bu excited state in polyene chains ranging in length from 5 to 29 double bonds. Calculations are performed in the framework of a Hückel Hamiltonian with bond-length-dependent transfer integrals and with σ-bond compressibility and use the parameters originally chosen for polyacetylene. Our results indicate that there is a smooth evolution of the 1Bu excited state geometry relaxation on going from short to long chains. In all cases, we find that the 1Bu excited state geometry tends to relax in such a way as to produce a pair of soliton defects. The implications of our results for the nonlinear optical properties of polyenes are discussed.
AB - We present calculations on the geometry of the first 1Bu excited state in polyene chains ranging in length from 5 to 29 double bonds. Calculations are performed in the framework of a Hückel Hamiltonian with bond-length-dependent transfer integrals and with σ-bond compressibility and use the parameters originally chosen for polyacetylene. Our results indicate that there is a smooth evolution of the 1Bu excited state geometry relaxation on going from short to long chains. In all cases, we find that the 1Bu excited state geometry tends to relax in such a way as to produce a pair of soliton defects. The implications of our results for the nonlinear optical properties of polyenes are discussed.
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U2 - 10.1016/0009-2614(89)87437-8
DO - 10.1016/0009-2614(89)87437-8
M3 - Article
AN - SCOPUS:4243745741
SN - 0009-2614
VL - 154
SP - 56
EP - 61
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1
ER -