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...

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Bibliographic Details
Published in:Molecules (Basel, Switzerland) Switzerland), 2019-03, Vol.24 (6), p.1127
Main Authors: Song, Jiangfeng, Zhang, Li, Kong, Xianggang, Hu, Xiaoyu, Meng, Daqiao, Zhu, Zhenghe
Format: Article
Language:English
Subjects:
Algebra
Algorithms
Asymmetry
Charge distribution
Chemical bonds
Dimensional analysis
Dipole moments
Dirac equation
electric dipole moment
Electric dipoles
electric field gradients
Electric fields
Electric properties
Electricity
Electrodes
Ferrozirconium
Force distribution
Hydrogen
Iron - chemistry
Models, Theoretical
Polarizability
Quadrupoles
Relativistic effects
Relativistic theory
Stress concentration
Symmetry
Theory of relativity
Zirconium - chemistry
Zr2Fe
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Summary: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.
ISSN:1420-3049
1420-3049
DOI:10.3390/molecules24061127