A subsystem approach for obtaining electron binding energies in the valence region and apply it to the case of halide ions (X -, X = F-At) in water is presented. This approach is based on electronic structure calculations combining the relativistic equation of motion coupled-cluster method for electron detachment (EOM-IP-CCSD) and density functional theory via the frozen density embedding (FDE) approach, using structures from classical molecular dynamics with polarizable force fields for discrete systems (in the present study, droplets containing the anion and 50 water molecules). Our results indicate one can accurately capture both the large solvent effect observed for the halides as well as the splitting of their ionization signals due to the increasingly large spin-orbit coupling of the p 3/2 -p 1/2 manifold across the series, at an affordable computational cost. Furthermore, due to the quantum mechanical treatment of both solute and solvent, electron binding energies of semiquantitative quality are also obtained for (bulk) water as by-products of the calculations for the halogens (in droplets).

In this paper using the transfer matrix method (TMM), we consider an electronic comb-like waveguides system composed by the periodicity of segment semiconductor (GaAs type) of length and grafted in its extremity by one semiconductor resonator (GaAlAs type) of length . These segments and resonators are considered quantum wires. The perfect system in question presents the electronic pass bands and electronic band gaps which allow to control and manipulate the electrons waves whose energy is identical to the energy of the gaps. We insert the defect at the resonator level in the middle of this system in question. Hence, very narrow localized defect states are created in the electronic band gaps, with probably high transmission rate and very important quality factor. These localized defect states shift to low energy by increasing the resonator defect length, while is move to high energy when the resonator defect concentration increases. In this study, we consider that the segments and resonators lengths are very small in front of their sections, so that the propagation of electronic waves occurs only in a single dimension.

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