Singlet excitons in crystalline naphthalene, antracene, tetracene and pentacene

摘要: Abstract The energies and oscillator strengths of exciton transitions in crystalline naphthalene, anthracene, tetracene pentacene are calculated using second quantized boson theory. lattice sums Coulomb transfer interactions consist an Ewald sum molecular point dipole-dipole interations a direct nondipolar from PPP wavefunctions the atomic—multipole representation transition charge densities. compared with available experimental data. For inclusion leads to substantially better agreement between theory experiment. pentracene, factor group splittings lowest determined primarily by crystal induced mixing higher transitions.