Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China.
China Academy of Engineering Physics, P.O. Box 9072, Jiangyou 621908, China.
Molecules. 2019 Mar 21;24(6):1127. doi: 10.3390/molecules24061127.
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.
本工作致力于基于 3⁻21G 基组的全相对论理论研究分子 Zr₂Fe 的电性：电偶极矩、电四极矩、电场梯度和电偶极极化率。Zr₂Fe 的电偶极矩在 C 2 V 轴上是对称的，这是两个化学键 FeZr（3.2883 Å）的两个投影的矢量和，基于存在电荷分布的情况。力常数 k 2 与电场梯度直接相关。
