The high-resolution ionization spectroscopy of DNA bases is reported for the first time. Vacuum-UV mass-analyzed threshold ionization (VUV-MATI) spectrum of jet-cooled thymine provides not only the most precise ionization potential but also its vibrational structure in the ground cationic state.

Ionization rates of molecules have been modeled with time-dependent configuration interaction simulations using atom centered basis sets and a complex absorbing potential. The simulations agree with accurate grid-based calculations for the ionization of hydrogen atom as a function of field strength and for charge resonance enhanced ionization of H2(+) as the bond is elongated. Unlike grid-based...

Adiabatic ionization potential (9.3411 +/- 0.0008 eV) and cationic vibrational structure of the jet-cooled RNA-base uracil are both accurately and precisely determined for the first time using a vacuum-ultraviolet mass-analyzed threshold ionization spectroscopy.

In this manuscript, density functional theory was used to explore structural, vibrational and optical properties of the (Sc2O3)n (n=1-5) cluster systems using DFT/B3LYP/LanL2DZ level of computation. Different stable isomers were obtained and numerous chemical parameters such as HOMO-LUMO gap, ionization potential and electron affinity were calculated successfully. Stability of the clusters was ...

The first three ionization potentials of americium are calculated using ab initio spin-orbit configuration interaction techniques. These results are favorably compared with experimental and theoretical work. The lowest two ionization potentials are accurately determined using wavefunctions constructed as simple single and double substitutions from a self-consistent field reference configuration...