Benzenoid hydrocarbons have regular structures, attracting the opportunity to test structural descriptors of their series. In present study, we compared information entropy, Wiener indices, topological efficiencies, roundness, and symmetries oligoacenes, phenacenes, helicenes. We found discussed mismatches between symmetry benzenoids. Among studied series, helicenes demonstrate parity effect wh...

In this paper, the structural properties of the B30N20 molecule have been investigated at B3LYP/6-31G (d) level of theory. The optimized structure and electronic properties calculations for the studiedmolecule have been performed using Gaussian 03 program. A mathematical equation of third degreewas exploited for the correlation and exchange energy with the number of primitives. The NaturalBondi...

Electron-capture cross sections in collisions of N ions with atomic hydrogen is studied using the closecoupling two-center atomic orbital expansion method by treating the collision system in a quasi-two-electron model. Total electron-capture cross sections to the dominant individual singlet and triplet excited states are evaluated over the energy range of 50–20 000 eV/amu. The results are compa...