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
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author Song, Jiangfeng
Zhang, Li
Kong, Xianggang
Hu, Xiaoyu
Meng, Daqiao
Zhu, Zhenghe
author_facet Song, Jiangfeng
Zhang, Li
Kong, Xianggang
Hu, Xiaoyu
Meng, Daqiao
Zhu, Zhenghe
author_sort Song, Jiangfeng
collection PubMed
description 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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spelling pubmed-64705732019-04-26 Electric Properties of Molecule Zr(2)Fe Based on the Full Relativistic Theory Song, Jiangfeng Zhang, Li Kong, Xianggang Hu, Xiaoyu Meng, Daqiao Zhu, Zhenghe Molecules Article 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. MDPI 2019-03-21 /pmc/articles/PMC6470573/ /pubmed/30901904 http://dx.doi.org/10.3390/molecules24061127 Text en © 2019 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Song, Jiangfeng
Zhang, Li
Kong, Xianggang
Hu, Xiaoyu
Meng, Daqiao
Zhu, Zhenghe
Electric Properties of Molecule Zr(2)Fe Based on the Full Relativistic Theory
title Electric Properties of Molecule Zr(2)Fe Based on the Full Relativistic Theory
title_full Electric Properties of Molecule Zr(2)Fe Based on the Full Relativistic Theory
title_fullStr Electric Properties of Molecule Zr(2)Fe Based on the Full Relativistic Theory
title_full_unstemmed Electric Properties of Molecule Zr(2)Fe Based on the Full Relativistic Theory
title_short Electric Properties of Molecule Zr(2)Fe Based on the Full Relativistic Theory
title_sort electric properties of molecule zr(2)fe based on the full relativistic theory
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6470573/
https://www.ncbi.nlm.nih.gov/pubmed/30901904
http://dx.doi.org/10.3390/molecules24061127
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AT huxiaoyu electricpropertiesofmoleculezr2febasedonthefullrelativistictheory
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