Electron-configuration stabilized (W,Al)B2 solid solutionsThin filmsBoridesSputteringVacanciesDensity functional theoryBy combining experimental and theoretical methods, we have conducted a detailed study of the ternary diboride system (W1 xAlx)1-yB2(1-z). Tungsten rich solid solutions of (W1 xAlx)...
Electronic structure of AlO2, AlO2-, Al3O5, and Al3O5- clusters Density functional, quadratic configuration interaction, and electron propagator calculations have yielded structures, isomerization energies, and anion ve... A Martinez,FJ Tenorio,JV Ortiz - 《Cheminform》 被引量: 79发表: 2002年 ...
We have computed the optimized geometries and energy separations for the electronic states of Al3As2, Al2As3, and their positive and negative ions using complete active-space MCSCF (CASSCF) followed by multireference singles + doubles configuration interaction (MRSDCI) calculations which included u...
How many total valence electrons are in XeO3? An atomic cation with a charge of +1 has the following electron configuration: 1s^2 2s^2 2p^6 3s^2 3p^5 a) What is the chemical symbol for the ion? b) How many electrons does the ion have? c) How many 3d electrons are in the...
Working towards a reliable grid of atomic lifetime data on 3s3pground configuration levels of Al-, Si-, P-, and S-like ions of iron group elements, measurements on electric-dipole forbidden decays in ions of Cl, Ti, Mn, Cu, and Ge have been done at a heavy-ion storage ring that co...
Density functional, quadratic configuration interaction, and electron propagator calculations have yielded structures, isomerization energies, and anion vertical electron detachment energies pertaining to AlO2, AlO2-, Al3O5, and Al3O5-. These data suffice for an accurate assignment of recent anion ...
A model calculation has been made of the effects of perturbations of the 3s2nd series of aluminum by the 3s3p22D term. The model employed is the traditional one of configuration interaction among the independent-particle model representations of the relevant discrete states, with Hartree-Fock functi...
In the present study, we propose an improvement of the anode configuration in Zinc Oxide based Dye Sensitized Solar Cells (DSSC). Instead of the classical configuration, which is composed by two different metal oxides: one transparent conducting oxide (T
Among these, the dominant oxidation state is +3 because of the most stable outer electronic configuration of Cr3+. However, Cr4+ and Cr3+ ions are generally reported as the luminescent center ions, which causes confusion due to their similar emission. Fig. 2(a) shows the XPS spectrum of ...
The blackbody radiation shift of the Al + 3s 2 1 S e 0 3s3p 3 P ○ 0 clock transition is evaluated. The polarizabilities of the two states are determined by means of configuration interaction calculations in conjunction with oscillator strength sum rules. The ground state polarizability was 24...