Journal of Physical Studies 19(4), Article 4301 [6 pages] (2015)


Sh. Sh. Demesh, V. I. Kelemen, E. Yu. Remeta

Institute of Electron Physics of NAS of Ukraine,
21, Universytetska St., Uzhhorod, UA-88017, Ukraine

The relativistic optical potential approach has been applied to study the potential electron scattering process by a molecule in the independent atom model framework. The optical potential model takes into account scalar-relativistic effects and spin-orbit interactions. A detailed theoretical description of scattering cross-sections, amplitudes, phase shifts and other related characteristics has been discussed for the case of electron scattering by the phosphorous atom and two- and three-atomic phosphorous molecules at low impact energies. The corresponding connections between the mentioned characteristics along with the mathematical formalism of cross-section calculations are clearly emphasized. The interaction potentials and atomic characteristics for the consistent description of electron scattering by the atoms of the molecule are defined in the local scalar-relativistic approximation of stationary density functional theory, excluding the electrons' self-action. The necessary molecular properties, including bond lengths, were calculated by the GAMESS quantum chemistry software. The angular behaviour of the differential and the energy behaviour of integral cross-sections were studied for the case of some molecular scattering processes and were compared with the available molecular and atomic data. The obtained molecular cross-sections are very similar to the corresponding atomic ones, i.e. the locations of minima and maxima are very close between them. There was observed a higher difference as compared with other theoretical results.

PACS number(s): 31.15.A-, 34.80.Bm