Experiments on intense laser driven dielectrics have revealed population transfer to the conduction band to be oscillatory in time. This is in stark contrast to ionization in semiconductors and is currently unexplained. Current ionization theories neglect coupling between the valence and conduction band and therewith, the dynamic Stark shift. Our single-particle analysis identifies this as a po...

In this study, the substituent effect on the electronic, spectroscopic properties and thermodynamic parameters of neutral and oxidized states of ferrocylidene acetophenone complexes was investigated by adopting the hybrid meta exchange-correlation functional of M06-2X. The frontier orbitals and the highest occupied molecular orbitals–lowest unoccupied molecular orbitals gaps of the substituted ...

The term electronegativity .was introduced by Linus Pauling, who characterized on the basis ofthermodynamic data from the energies of the single bonds. In present study, the Density Functional Theory(DFT) was used to calculate electronegativity of atoms. The base of calculation is similar to Pauling andMulliken methods. The results indicate that the largest value of electronegativity for Fluori...

By extrapolating the energies of nonrelativistic atoms and their ions with up to 3000 electrons within Kohn-Sham density functional theory, we find that the ionization potential remains finite and increases across a row of the periodic table, even as Z → ∞. The local density approximation for the exchange contribution becomes more accurate (or even exact) in this limit. Extended Thomas-Fermi th...

The electronic structure of hydrated H3O+ and OH- is probed in a water jet by photoelectron spectroscopy employing 100 eV photons. The first ionization potential for OH- at 9.2 eV and the second ionization potential for H3O+ at 20 eV are resolved, corresponding to the removal of an electron from the 2ppi highest occupied molecular orbital and from the 1e orbital, respectively. These assignments...

an inversion procedure is used to obtain from the extended principle of corresponding - states the pair interaction potentials for argon, krypton and its mixture over a tetnperature range from absolute zero to the onset of ionization. the experimentally-reduced viscosity collision integrals obtained from the corresponding - states correlation have been inverted directly to give the reduced-inte...

A novel analytical method, called Liquid Phase Ion Mobility Spectrometry (LiPIMS) was demonstrated, where aqueous phase analytes were ionized and introduced into non-aqueous liquids, transported by an external electric field from the point of generation to a collection electrode. Ions were produced from a unique liquid phase ionization process, called Electrodispersion Ionization. Spectra of an...

We present mixed gauge R-matrix Floquet calculations of multiphoton ionization of Li within a single active electron local model potential. The laser frequency ranges from 15 000 to 15 800 cm, and at least three photons are needed to ionize the electron in the 2s ground state. We found that the measured ionization rate as a function of photon frequency results from ionization processes in diffe...

We study the wavelength scaling of high harmonic generation efficiency with visible driver wavelengths in the transition between the tunneling and the multiphoton ionization regimes where the Keldysh parameter is around unity. Our experiment shows a less dramatic wavelength scaling of efficiency than the conventional case for near- and mid-IR driver wavelengths, and it is well explained by a ge...