Abstract
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 —the vector sum of two projections for two chemical bond FeZr (3.2883 Å), based on when there is charge distribution. The force constant is directly connected with electric field gradients.
Highlights
Zr2 Fe was supposed to be an important choice for hydrogen storage materials due to its large hydrogen absorption capacity and extremely low hydrogen pressure equilibrium at room temperature and has important applications in the field of tritium recovery in fusion reactors [1,2,3]
The dipole moment of the molecule along the symmetry axis C2V is the vector sum of the dipole vectors of the two bonds FeZr on the axis of symmetry, i.e., 3.2883 Å, from which the charge fraction is calculated. Their dipole moments coincide with the molecular axis
The electric field gradient is directly related to the twofold force constant k2 of the chemical bond, that is, the second-order force constant k2 = 1 au electron charge * 1 au electric field gradient
Summary
Zr2 Fe was supposed to be an important choice for hydrogen storage materials due to its large hydrogen absorption capacity and extremely low hydrogen pressure equilibrium at room temperature and has important applications in the field of tritium recovery in fusion reactors [1,2,3]. In the four-component theory of relativity, if the time reversal operator Kis introduced, which is the inverse unitary operator, it is impossible to have the product of the two operators by two corresponding products, that is, the irreducible unitary representation of the group is not obtained because the unitary representation operator and the inverse unitary representation operator can’t occur at the same time It can still form a set of matrices, which is called a corepresentation, which can be proved that it may still become irreducible representation [16,17,18,19]. The energy and electrical properties of molecular Zr2 Fe are studied by the theory of Dirac equation based on fully symmetric group
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