Ground-state reduced density matrices, effective Hamiltonians, and optical properties of Schiff bases of retinal Original Research Article

The optical properties of Schiff bases of retinal are determined from their ab initio Hartree–Fock ground-state reduced single-electron density matrices. This is achieved by extracting the effective Hamiltonian of the π electrons in the systems from their ground-state reduced density matrices. The linear and non-linear optical properties of these molecules are thus calculated by employing the time-dependent Hartree–Fock (TDHF) method. Structure dependence of the optical properties is examined by comparing the values of linear and non-linear polarizabilities of all-trans and various cis isomers. The effect of protonation is studied as well.