Electric Properties of Molecule Zr(2)Fe 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 Zr(2)Fe on base of the full relativistic theory with basis set 3–21G. The electric dipole moment of Zr(2)Fe...

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Detalles Bibliográficos
Autores principales: Song, Jiangfeng, Zhang, Li, Kong, Xianggang, Hu, Xiaoyu, Meng, Daqiao, Zhu, Zhenghe
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2019
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6470573/
https://www.ncbi.nlm.nih.gov/pubmed/30901904
http://dx.doi.org/10.3390/molecules24061127
Descripción
Sumario: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 Zr(2)Fe on base of the full relativistic theory with basis set 3–21G. The electric dipole moment of Zr(2)Fe is symmetrical to the axis of [Formula: see text] —the vector sum of two projections for two chemical bond FeZr (3.2883 Å), based on when there is charge distribution. The force constant [Formula: see text] is directly connected with electric field gradients.

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