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Chin. Phys. B, 2013, Vol. 22(2): 023102    DOI: 10.1088/1674-1056/22/2/023102

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

Zhang Li, Zhu Zheng-He
Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China
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.
Keywords:  quadrupole moment      electric field gradients      the full relativistic quantum mechanics  
Received:  10 July 2012      Revised:  29 August 2012      Published:  01 January 2013
PACS:  31.15.-p (Calculations and mathematical techniques in atomic and molecular physics)  
  31.15.ap (Polarizabilities and other atomic and molecular properties)  
  02.20.-a (Group theory)  
Fund: Project supported by the Fundamental Research Funds for the Central Universities.
Corresponding Authors:  Zhu Zheng-He     E-mail:

Cite this article: 

Zhang Li, Zhu Zheng-He Full relativistic calculations of the quadrupole and electric field gradients for C2, N2, and O2 2013 Chin. Phys. B 22 023102

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