Why polyacetylene dimerizes — Conclusive results of ab-initio computations

摘要: Abstract Results of ab-initio computations for a single chain trans-polyacetylene are reported. Starting from self-consistent field calculations within Gaussian type orbital basis set, correlations included by using the Local Ansatz. The dependence total energy on dimerization is then analyzed in order to explain origin dimerization. position equilibrium dominantly determined atomic correlation effects. Contributions exchange nearest neighbor Coulomb interactions play nonnegligible role concerning depth minimum although their strength strongly reduced comparison results. Electron-lattice coupling alone leads only marginal These findings contrast assumptions often made connection with soliton theories.