Full relativistic calculations of the quadrupole and electric field gradients for C2, N2, and O2

doi:10.1088/1674-1056/22/2/023102

中国物理B ›› 2013, Vol. 22 ›› Issue (2): 23102-023102.doi: 10.1088/1674-1056/22/2/023102

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

Full relativistic calculations of the quadrupole and electric field gradients for C₂, N₂, and O₂

张莉, 朱正和

Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China

收稿日期:2012-07-10 修回日期:2012-08-29 出版日期:2013-01-01 发布日期:2013-01-01
基金资助:
Project supported by the Fundamental Research Funds for the Central Universities.

Full relativistic calculations of the quadrupole and electric field gradients for C₂, N₂, and O₂

Zhang Li (张莉), Zhu Zheng-He (朱正和)

Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China

Received:2012-07-10 Revised:2012-08-29 Online:2013-01-01 Published:2013-01-01
Contact: Zhu Zheng-He E-mail:Zhuxm@scu.edu.cn
Supported by:
Project supported by the Fundamental Research Funds for the Central Universities.

摘要/Abstract

摘要： In the present work we calculate the energies, quadrupole moments, and electric field gradients (EFGs) of molecules C₂, N₂, and O₂ based on DIRRCI method with basis aug-cc-pVTZ-DK. We prove that the quadratic force constant k₂ is the product of charge and EFG at its equilibrium nuclear distance. The dipole charge distributions for these symmetrical molecules are all in equilibrium, however, the quadrupole charge distributions are far from equilibrium, among these, there is the most remarkable deviation from equilibrium for N₂, for its many charges concentrate on two sides of molecule, which is in agreement with the well-known characteristic of nitrogen molecule. The relativistic effect is remarkable even for the same period.

关键词: quadrupole moment, electric field gradients, the full relativistic quantum mechanics

Abstract: In the present work we calculate the energies, quadrupole moments, and electric field gradients (EFGs) of molecules C₂, N₂, and O₂ based on DIRRCI method with basis aug-cc-pVTZ-DK. We prove that the quadratic force constant k₂ is the product of charge and EFG at its equilibrium nuclear distance. The dipole charge distributions for these symmetrical molecules are all in equilibrium, however, the quadrupole charge distributions are far from equilibrium, among these, there is the most remarkable deviation from equilibrium for N₂, for its many charges concentrate on two sides of molecule, which is in agreement with the well-known characteristic of nitrogen molecule. The relativistic effect is remarkable even for the same period.

Key words: quadrupole moment, electric field gradients, the full relativistic quantum mechanics

中图分类号: (Calculations and mathematical techniques in atomic and molecular physics)

31.15.-p

31.15.ap (Polarizabilities and other atomic and molecular properties) 02.20.-a (Group theory)

张莉, 朱正和. Full relativistic calculations of the quadrupole and electric field gradients for C₂, N₂, and O₂[J]. 中国物理B, 2013, 22(2): 23102-023102.

Zhang Li (张莉), Zhu Zheng-He (朱正和). Full relativistic calculations of the quadrupole and electric field gradients for C₂, N₂, and O₂[J]. Chin. Phys. B, 2013, 22(2): 23102-023102.

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Full relativistic calculations of the quadrupole and electric field gradients for C₂, N₂, and O₂

Full relativistic calculations of the quadrupole and electric field gradients for C₂, N₂, and O₂

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