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

Abstract

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.