ground state geometries have been computed using density functional theory (dft) at b3lyp/6-31g(d,p) level of theory. the excitation energies and spectroscopic parameters have been computed using long range corrected (lc) hybrid functional by time dependent density functional theory (tddft) with lc-blyp level of theory. the polarizable continuum model (pcm) has been used for evaluating bulk sol...

We have used the ionisation equilibrium equation to derive the electron density in in-terstellar clouds in the direction to 13 stars. A linear relation was found, that allows the determination of the electron density from the Mg I and Mg II column densities in interstel-lar medium. The comparison of normalised equivalent width of 12 DIBs with the electron density shows that the DIBs equivalent ...

re = 2.818 × 10−15m is the classical electron radius, ρe is the electron density of the material, and μx is the absorption length. With δ > 0 we find that n < 1, which leads to the phenomenon of so-called total external reflection for incident angles αi below the critical angle αc = √ 2δ. Typical values for δ are 10−5 . . . 10−6, and thus αc is in the range of 0.1 ◦ . . . 0.5◦. For simplicity, ...

The electron localization function (ELF) and experimental and theoretical deformation electron density maps are compared for several earth materials and one representative molecule. The number and arrangement of the localized one-electron probability density domains generated in a mapping of the ELF correspond to the number and arrangement of the localized electron density domains generated in ...