We recently introduced a mixed quantum/classical model for the hydrated electron that includes electron/water polarization in a self-consistent fashion, using a polarizable force field for the water molecules [ J. Chem. Phys. 2010 , 133 , 154506 ]. Calculation of the electronic absorption spectrum for this model is not straightforward, owing to the state-specific nature of the Hamiltonian, the ...

Abstract. The electronic quasiparticle structure of a ferromagnetic local moment film is investigated within the framework of the s-f model. For the special case of a single electron in an otherwise empty energy band being exchange coupled to a fully ordered localised spin system the problem can be solved exactly and, for the spin-↓ electron, some marked correlation effects can be found. We ext...

The optical spectrum in the visible and near ultraviolet [ 1 ] has been one of the most widely used tools in the study of proteins. The heme moiety, the active site of the hemoprotein, absorbs strongly the visible radiation, and usually presents three optical bands, (Y, /3 and y. These bands are attributed to electronic transitions of the porphyrin ring. There are also other bands, such as the ...

Recent low-temperature laboratory measurements and astronomical observations have proved that the fullerene cation + C60 is responsible for four diffuse interstellar bands (DIBs). These absorptions correspond to the strongest bands of the lowest electronic transition. The gas phase spectrum below 10 K is reported here for the full wavelength range encompassed by the electronic transition. The a...

In connection with our investigations on the photoelectron (PE) spectra of olefin-transition metal tricarbonyls and bisbutadiene-iron-carbonyls we became interested in the PE spectrum of tricarbonyl-cyclooctatetraene-iron (1) and its electronic structure. The He(I) PE spectrum of 1 has been reported recently [5] and a qualitative interpretation was given, based on a correlation with the PE spec...

We study the electronic spectra of commensurate and incommensurate double-wall carbon nanotubes (DWNTs) of finite length. The coupling between nanotube shells is taken into account as an intershell electron tunneling. Selection rules for the intershell coupling are derived. Due to the finite size of the system, these rules do not represent exact conservation of the crystal momentum, but only an...

A novel application and generalization of sigma–delta ( ) modulation has emerged in three-phase power-electronic converters. A conventional modulator with scalar signals and binary quantizer is generalized to a modulator with vector signals and a hexagonal quantizer. Indeed, power-electronic switching states may be thought of as determining the quantizer outputs. The output spectrum is a key pe...

The electronic spectra of quasi-regular systems grown following the Fibonacci sequence are investigated via simple one-dimensional tight-binding, one-band models. Different models are considered and the influence of the model parameters and the number of atoms entering the different blocks on the electronic spectrum are discussed. q 2005 Elsevier Ltd. All rights reserved.

The time-dependent, mean-field Newns-Anderson model for a spin-polarized adsorbate approaching a metallic surface is solved in the wide-band limit. Equations for the time evolution of the electronic structure of the adsorbate-metal system are derived and the spectrum of electronic excitations is found. The behavior of the model is demonstrated for a set of physically reasonable parameters.