Phenyloxenium Ions: More Like Phenylnitrenium Ions than Isoelectronic Phenylnitrenes?

Phenyloxenium ions: more like phenylnitrenium ions than isoelectronic phenylnitrenes?

The geometries and energies of the electronic states of phenyloxenium ion 1 (Ph-O(+)) were computed at the multireference CASPT2/pVTZ level of theory. Despite being isoelectronic to phenylnitrene 4, the phenyloxenium ion 1 has remarkably different energetic orderings of its electronic states. The closed-shell singlet configuration ((1)A(1)) is the ground state of the phenyloxenium ion 1, with a...

Methods of Calculating Ionization Energies of Multielectron (Five or More) Isoelectronic Atomic Ions

We have previously used simple empirical equations to reproduce the literature values of the ionization energies of isoelectronic sequences of up to four electrons which gave very good agreement. We reproduce here a kinetic energy expression with corrections for relativity and Lamb shift effects which give excellent agreement with the literature values. These equations become more complex as th...

Excited states of Ne isoelectronic ions: SAC-CI study

Excited states of the s, p, and d symmetries up to principal quantum number n = 4 are studied for the first eight members of Ne isoelectronic sequence (Ne to Cl) by the SAC-CI (symmetry-adaptedcluster configuration-interaction) method. The valence STO basis sets of Clementi et al. and the optimized excited STO are used by the STO-6G expansion method. The calculated transition energies agree wel...

Electron-impact ionization for P-like ions forming Si-like ions

S-states of helium-like ions

Two-electron atoms or ions present an excellent testing ground for checking new calculational methods and for studying photoelectron and other atomic processes. A large variety of techniques have been developed to obtain the non-relativistic bound energies and wave functions for the mentioned systems. An excellent review on this topic can be found in [1, 2]. The double basis set method in Hylle...