Theoretical investigation of electric and magnetic properties of molecules and clusters

摘要

Method of scattering waves with the Gunnarson-Lundkvist of exchange-correlation potential was realized in software. The dipole moment function of LiH molecule in the range from small to equilibrium internuclear separations (0.3/3.0 a.u.) were calculated. The bond length of Li_2, the bond length and bond energy of Ti_2 and Cr_2 were calculated. The electron density distribution and magnetic properties of the nanotube fragment of Fe_(32)Si_5 have been considered.