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 (O.3-K3.O a.u.) were calculated. The bond length of Li2, the bond length and bond energy of Ti2 and Cr2 were calculated. The electron density distribution and magnetic properties of the nanotube fragment of Fe32Sis have been considered.