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

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

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
Accepted manuscript online:

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: Zhuxm@scu.edu.cn

Cite this article:

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 2013 Chin. Phys. B 22 023102

[1]	Malkin I, Malkina O L and Malkin V O 2002 Chem. Phys. Lett. 361 231
[2]	Zhang Y G and Li Y D 2010 Chin. Phys. B 19 033302
[3]	Pernpointner M and Visscher I 2001 J. Chem. Phys. 114 10389
[4]	Visscher L, Enevoldsen T, Saue T and Oddershede J 1998 J. Chem. Phys. 109 9677
[5]	Xu W H, Zhang Y and Liu W J 2009 Sci. Chin. B: Chemistry 39 1484
[6]	Liu W J 2007 Prog. Chem. 19 833
[7]	Qing B, Cheng C, Gao X, Zhang X L and Li J M 2010 Acta Phys. Sin. 59 4547 (in Chinese)
[8]	Zeng S L, Zou S Y, Yan J, Ni F F and He J F 2011 Acta Phys. Sin. 60 043201 (in Chinese)
[9]	Polak R and Fiser J 2003 Chem. Phys. 290 177
[10]	Bulanin K M, Laba R F and Bulanin M O 2000 J. Phys Chem. 104 1269
[11]	Silver Brian L 1976 Irreducible Tensor Method (New York: Academic Press)
[12]	Zhu Z H 2007 Atomic and Molecular Reaction Statics (Beijing: Science Press) (in Chinese)
[13]	Cornwell J F 1994 Group Theory in Physics (London: Academic Press)
[14]	Tinkham M 1964 Group Theory and Quantum Mechanics (New York: McGraw-Hill)
[15]	Saue T, Fagri K, Helgaker T and Gropen O 1997 Mol. Phys. 91 937
[16]	Saue T and Jensen H J A 1999 J. Chem. Phys. 111 6211
[17]	Saue T and Jensen H J A 2003 J. Chem. Phys. 118 522
[18]	Charlie H 1976 Introduction to Mathematical Physics (New Jersey: Prentice Hall, INC. Engleewood Cliffs)
[19]	Nakatsuji H and Ehara M 1993 J. Chem. Phys. 98 7179
[20]	Huber K P and Herzberg G 1979 Molecular Spectra and Molecular Structure IV (Van Nostrand Reinhold Company)
[21]	Phlip H and Murrell J N 1983 J. Chem. Soc. Faraday Trans. 79 323
[22]	Remigius Mastalerz, Giampaolo Barone, Roland Lindth and Markus Reiher 2007 J. Chem. Phys. 127 074105

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

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