𝔖 Bobbio Scriptorium
✦   LIBER   ✦

The role of solitons in the first Bu excited state of polyene chains: From short polyenes to polyacetylene

✍ Scribed by J.L. Brédas; A.J. Heeger

Publisher
Elsevier Science
Year
1989
Tongue
English
Weight
495 KB
Volume
154
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

We present calculations on the geometry of the first 'B. excited state in polyene chains ranging in length from 5 to 29 double bonds. Calculations are performed in the framework of a Hiickel Hamiltonian with bond-length-dependent transfer integrals and with o-bond compressibility and use the parameters originally chosen for polyacetylene. Our results indicate that there is a smooth evolution of the 'B, excited state geometry relaxation on going from short to long chains. In all cases, we find that the 'B, excited state geometry tends to relax in such a way as 10 produce a pair of soliton defects. The implications of our results for the nonlinear optical properties of polyenes are discussed.

📜 SIMILAR VOLUMES

Bond orders and valencies from ab initio
Bond orders and valencies from ab initio wavefunctions: Application to prototypical molecules and to the characterization of solitons in polyenes
✍ Hugo O. Villar; Michel Dupuis 📂 Article 📅 1987 🏛 Elsevier Science 🌐 English ⚖ 638 KB

Recent improved definitions of bond order and valencies are reviewed. Extensive tests of the determination of these properties from ab initio wavefunctions are reported, using prototypical molecules, such as methyl radical, ethylene, acetylene, water and hydrogen fluoride. The extension of these def

Interpolant polynomial technique applied
Interpolant polynomial technique applied to the PPP model. I. Asymptotics for excited states of cyclic polyenes in the finite cyclic Hubbard model
✍ P. Bracken; J. Čížek 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 882 KB

For theoretical reasons, and on account of the development of a new interpolation technique, it is useful and important to examine the asymptotic behavior of the solution to the one-dimensional Hubbard model. In this article, it is shown how perturbative expansions for the energy can be developed in