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2019•MoleculesOpen access

Electric Properties of Molecule Zr2Fe Based on the Full Relativistic Theory

Jiangfeng Song, Li Zhang, Xianggang Kong, Xiao‐Yu Hu, Daqiao Meng, Zhenghe Zhu

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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 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.

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What this paper is about

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.

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Available 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 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.

Key concepts: Polarizability, Dipole, Electric field, Bond dipole moment, Electric dipole moment, Quadrupole, Polarization density, Electric field gradient

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