Electric Properties of Molecule Zr<sub>2</sub>Fe Based on the Full Relativistic Theory

Electric Properties of Molecule Zr<sub>2</sub>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<sub>2</sub>Fe on base of the full relativistic theory with basis set 3&#8211;21G. The el...

Full description

Bibliographic Details
Main Authors: Jiangfeng Song, Li Zhang, Xianggang Kong, Xiaoyu Hu, Daqiao Meng, Zhenghe Zhu
Format: Article
Language:English
Published: MDPI AG 2019-03-01
Series:Molecules
Subjects:
Dirac equation
electric dipole moment
electric field gradients
Zr<sub>2</sub>Fe
Online Access:https://www.mdpi.com/1420-3049/24/6/1127
id doaj-9f9b5faf51a348139d49f14592103260
record_format Article
spelling doaj-9f9b5faf51a348139d49f145921032602020-11-25T00:51:33ZengMDPI AGMolecules1420-30492019-03-01246112710.3390/molecules24061127molecules24061127Electric Properties of Molecule Zr<sub>2</sub>Fe Based on the Full Relativistic TheoryJiangfeng Song0Li Zhang1Xianggang Kong2Xiaoyu Hu3Daqiao Meng4Zhenghe Zhu5Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, ChinaInstitute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, ChinaCollege of Optoelectronic Technology, Chengdu University of Information Technology, Chengdu 610225, ChinaUniversity of South China, Hengyang 421001, ChinaInstitute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, ChinaInstitute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, ChinaThe 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<sub>2</sub>Fe on base of the full relativistic theory with basis set 3&#8211;21G. The electric dipole moment of Zr<sub>2</sub>Fe is symmetrical to the axis of <inline-formula> <math display="inline"> <semantics> <mrow> <msub> <mi>C</mi> <mrow> <mn>2</mn> <mi>V</mi> </mrow> </msub> </mrow> </semantics> </math> </inline-formula>&#8212;the vector sum of two projections for two chemical bond FeZr (3.2883 &#197;), based on when there is charge distribution. The force constant <inline-formula> <math display="inline"> <semantics> <mrow> <msub> <mi>k</mi> <mn>2</mn> </msub> </mrow> </semantics> </math> </inline-formula> is directly connected with electric field gradients.https://www.mdpi.com/1420-3049/24/6/1127Dirac equationelectric dipole momentelectric field gradientsZr<sub>2</sub>Fe
collection DOAJ
language English
format Article
sources DOAJ
author Jiangfeng Song
Li Zhang
Xianggang Kong
Xiaoyu Hu
Daqiao Meng
Zhenghe Zhu
spellingShingle Jiangfeng Song
Li Zhang
Xianggang Kong
Xiaoyu Hu
Daqiao Meng
Zhenghe Zhu
Electric Properties of Molecule Zr<sub>2</sub>Fe Based on the Full Relativistic Theory
Molecules
Dirac equation
electric dipole moment
electric field gradients
Zr<sub>2</sub>Fe
author_facet Jiangfeng Song
Li Zhang
Xianggang Kong
Xiaoyu Hu
Daqiao Meng
Zhenghe Zhu
author_sort Jiangfeng Song
title Electric Properties of Molecule Zr<sub>2</sub>Fe Based on the Full Relativistic Theory
title_short Electric Properties of Molecule Zr<sub>2</sub>Fe Based on the Full Relativistic Theory
title_full Electric Properties of Molecule Zr<sub>2</sub>Fe Based on the Full Relativistic Theory
title_fullStr Electric Properties of Molecule Zr<sub>2</sub>Fe Based on the Full Relativistic Theory
title_full_unstemmed Electric Properties of Molecule Zr<sub>2</sub>Fe Based on the Full Relativistic Theory
title_sort electric properties of molecule zr<sub>2</sub>fe based on the full relativistic theory
publisher MDPI AG
series Molecules
issn 1420-3049
publishDate 2019-03-01
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<sub>2</sub>Fe on base of the full relativistic theory with basis set 3&#8211;21G. The electric dipole moment of Zr<sub>2</sub>Fe is symmetrical to the axis of <inline-formula> <math display="inline"> <semantics> <mrow> <msub> <mi>C</mi> <mrow> <mn>2</mn> <mi>V</mi> </mrow> </msub> </mrow> </semantics> </math> </inline-formula>&#8212;the vector sum of two projections for two chemical bond FeZr (3.2883 &#197;), based on when there is charge distribution. The force constant <inline-formula> <math display="inline"> <semantics> <mrow> <msub> <mi>k</mi> <mn>2</mn> </msub> </mrow> </semantics> </math> </inline-formula> is directly connected with electric field gradients.
topic Dirac equation
electric dipole moment
electric field gradients
Zr<sub>2</sub>Fe
url https://www.mdpi.com/1420-3049/24/6/1127
work_keys_str_mv AT jiangfengsong electricpropertiesofmoleculezrsub2subfebasedonthefullrelativistictheory
AT lizhang electricpropertiesofmoleculezrsub2subfebasedonthefullrelativistictheory
AT xianggangkong electricpropertiesofmoleculezrsub2subfebasedonthefullrelativistictheory
AT xiaoyuhu electricpropertiesofmoleculezrsub2subfebasedonthefullrelativistictheory
AT daqiaomeng electricpropertiesofmoleculezrsub2subfebasedonthefullrelativistictheory
AT zhenghezhu electricpropertiesofmoleculezrsub2subfebasedonthefullrelativistictheory
_version_ 1725245198545453056

Similar Items