| Abstract [eng] |
We present the results of numerical calculations of the effect of an electromagnetic field of radiation on valine, and compare them to experimental results available in the literature. We specifically focus on the effects of a magnetic field of radiation, by introducing modified basis sets, which incorporate correction coefficients to the s-, p- or only the p-orbitals, following the method of anisotropic Gaussian-type orbitals. By comparing the bond length, angle, dihedral angles, and condense-to-atom-all electrons, obtained without and with the inclusion of dipole electric and magnetic fields, we concluded that, while the charge redistribution occurs due to the electric field influence, the changes in the dipole momentum projection onto the y- and z- axes are caused by the magnetic field. At the same time, the values of the dihedral angles could vary by up to 4 degrees, due to the magnetic field effects. We further show that taking into account the magnetic field in the fragmentation processes provides better fitting of the experimentally obtained spectra: thus, numerical calculations which include magnetic field effects can serve as a tool for better predictions, as well as for analysis of the experimental outcomes. |
