Electric Properties of Molecule Zr2Fe Based on the Full Relativistic Theory

The present work is devoted to the study of the electric properties: electric dipole moment, electric quadrupole moment, electric field gradients and electric dipole polarizability of molecule Zr₂Fe on base of the full relativistic theory with basis set 3⁻21G. The electric dipole moment of Zr₂Fe is symmetrical to the axis of C 2 V -the vector sum of two projections for two chemical bond FeZr (3.2883 Å), based on when there is charge distribution. The force constant k 2 is directly connected with electric field gradients.