A theoretical study of molecular structure in the excited state and molecular luminescence

摘要: Abstract The indices of the electron structure and geometry (bond lengths) for some equilibrium excited states benzene, naphthalene, azulene, biphenylene, biphenyl perylene were calculated by means an iterative SCF-CI-SC procedure. Using SCF-CI method taking into account change in molecular upon excitation, magnitude Stokes shift position luminescent Franck-Condon transitions found to be good agreement (error up 0.10-0.15 eV) with experimentally measured quantities. In this paper it is shown that independent choice semi-empirical parameters. problem influence on state discussed. It also T n ← 1 can theoretically interpreted only if changes geometry, considered. computed S 2 azulene allows calculation dipole moment excitation these states, results obtained are experimental data. A comparison between their luminescence properties made.