Abstract

In this paper, compact effective potentials, charge distribution, Atomic Polar Tensor (APT) and  Mulliken  charges  were  studied  using  a  unrestricted  Hartree-Fock  computational  simulation  in  a  protonated  rhodochrosite  crystal.  The  rhodochrosite  crystal  unit  cell  of  structure  CMn₆O₈, where the charge distribution by the molecule was verified in the UHF CEP-4G (Effective core potential (ECP) minimal basis), UHF CEP-31G (ECP split valance) and UHF CEP-121G (ECP triple-split basis). The largest load variation in the APT and Mulliken methods were obtained in the CEP-121G basis set, with δ=2.922 e δ=2.650 u.a.,  respectively,  being  δAPT> δMulliken. The maximum absorbance peaks in the CEP-4G, CEP-31G  and  CEP-121G  basis  set  are  present  at  the  frequencies  2172.23  cm^-1,  with  a  normalized intensity of 0.65; 2231.4 cm^-1 and 0.454; and 2177.24 cm^-1 and 1.0, respectively. An  in-depth  study  is  necessary  to  verify  the  absorption  by  the  tumoral  and  non-tumoral  tissues  of  rhodochrosite,  before  and  after  irradiating  of  synchrotron  radiation  using  Small–Angle X–Ray Scattering (SAXS), Ultra–Small Angle X–Ray Scattering (USAXS), Fluctuation  X–Ray  Scattering  (FXS),  Wide–Angle  X–Ray  Scattering  (WAXS),  Grazing–Incidence Small–Angle X–Ray Scattering (GISAXS), Grazing–Incidence Wide–Angle X–Ray Scattering (GIWAXS), Small–Angle Neutron Scattering (SANS), Grazing–Incidence Small–Angle  Neutron  Scattering  (GISANS),  X–Ray  Diffraction  (XRD),  Powder  X–Ray  Diffraction  (PXRD),  Wide–Angle  X–Ray  Diffraction  (WAXD),  Grazing–  Incidence  X–Ray  Diffraction  (GIXD)  and  Energy–Dispersive  X–Ray  Diffraction  (EDXRD).  Later  studies could check the advantages and disadvantages of rhodochrosite in the treatment of cancer through synchrotron radiation, such as one oscillator crystal.

Keywords

rhodochrosite, quartz crystal, hartree-fock methods, apt, mulliken, effective core potential, synchrotron radiation, cancer, tumoral tissues