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The Pariser-Parr-Pople Hamiltonian is used to calculate and identify the nature of the low-lying vertical transition energies of polydiacetylene. The model is solved using the density matrix renormalisation group method for a fixed acetylenic geometry for chains of up to 102 atoms. The non-linear optical properties of polydiacetylene are considered, which are determined by the third-order susceptibility. The experimental 1Bu data of Giesa and Schultz are used as the geometric model for the calculation. For short chains, the calculated E(1Bu) agrees with the experimental value, within solvation effects (ca. 0.3 eV). The charge gap is used to characterise bound and unbound states. The nBu is above the charge gap and hence a continuum state; the 1Bu, 2Ag and mAg are not and hence are bound excitons. For large chain lengths, the nBu tends towards the charge gap as expected, strongly suggesting that the nBu is the conduction band edge. The conduction band edge for PDA is agreed in the literature to be ca. 3.0 eV. Accounting for the strong polarisation effects of the medium and polaron formation gives our calculated E(nBu) ca. 3.6 eV, with an exciton binding energy of ca. 1.0 eV. The 2Ag state is found to be above the 1Bu, which does not agree with relaxed transition experimental data. However, this could be resolved by including explicit lattice relaxation in the Pariser- Parr-Pople-Peierls model. Particle-hole separation data further suggest that the 1Bu, 2Ag and mAg are bound excitons, and that the nBu is an unbound exciton.
A continuum approach to the three valence-quark bound-state problem in quantum field theory is used to perform a comparative study of the four lightest $(I=1/2,J^P = 1/2^pm)$ baryon isospin-doublets in order to elucidate their structural similarities
Isospin properties of dipole excitations in 74 Ge are investigated using the ({alpha},{alpha}{gamma}) reaction and compared to ({gamma},{gamma}) data. The results indicate that the dipole excitations in the energy region of 6 to 9 MeV adhere to the s
Focusing on a quantum-limit behavior, we study a single vortex in a clean s-wave type-II superconductor by self-consistently solving the Bogoliubov-de Gennes equation. The discrete energy levels of the vortex bound states in the quantum limit is disc
Stimulated by the newly discovered $Omega(2012)$ resonance at Belle II, in this work we have studied the OZI allowed strong decays of the low-lying $1P$- and $1D$-wave $Omega$ baryons within the $^3P_0$ model. It is found that $Omega(2012)$ is most l
Low lying excitations of electron liquids in the fractional quantum Hall (FQH) regime are studied by resonant inelastic light scattering methods. We present here results from charge and spin excitations of FQH states in the lowest spin-split Landau l