Electric Properties of Molecule Zr₂Fe Based on the Full Relativistic Theory

• 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; Zr₂Fe
• Online Access: https://www.mdpi.com/1420-3049/24/6/1127
• ISSN: 1420-3049

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&#8211;21G. The electric dipole moment of Zr₂Fe 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.