The static dipole polarizability and second hyperpolarizability tensors are calculated for
polyene systems via ab initio coupled-perturbed Hartree-Fock theory. The effect of basis set …

The effect of charging on the longitudinal second hyperpolarizability of polyacetylene (PA)
chains containing up to nearly 70 carbon atoms has been investigated ab initio by …

The electronic structure of the allyl radical C3 Hs and the polyene radicals Cs H7, C7 H9, C9
Hl\'and Cl\HI3 have been calculated using the linear combination of Gaussian-type orbitals …

Ab initio molecular dynamics simulation is performed on a small polyacetylene chain with a
positive soliton defect. The dynamics is initialized by an external electric field. The collective …

It is not clearly understood how and why the Raman intensity increases drastically with an
increasing chain length of polyenes. We therefore investigated the vibrational intensities of …

Results of a detailed theoretical study of trans-polyacetylene are reported. In the first part, we
present results on periodic chains which have been obtained with the first-principles, density …

Electronic excitations of polyene cations with chain lengths of up to 101 CH units were
investigated as model systems for lightly doped polyacetylene (PA). Since high level ab …

Ab initio self‐consistent field (SCF), second‐and third‐order Mo/ller–Plesset calculations on
the charge‐transfer complexes of one and two alkali atoms with oligothiophenes and …

Ab initio calculations, carried out with different basis sets, for the static longitudinal linear
polarizability, αL, and second order hyperpolarizability, γL, of small doubly charged …

Electron− hole symmetry upon p-and n-doping of conducting organic polymers is
rationalized with Hückel theory by the presence of symmetrically located intragap states …