O2







 









Oxygen


Nuclear Quadrupole Coupling Constants


in Molecular Oxygen


 








 


 




 
 
Table 1.  17O nqcc in O2 (MHz).
 
eQq1 / Ref
 
Experimental - 8.42(18) [3]
- 8.3(3)  [2]
  - 8.29(5)  [1]
Calculated
  B1B95/6-311++G(3df,3p) - 8.129
  B1LYP/6-311++G(3df,3p) - 8.164
  B3LYP/6-311++G(3df,3p) - 8.213
  MP4(SDQ)/6-311++G(3df,3pd) - 7.974
 
 
 
Bond Length, rL = 1.20736 Å [2].
 

 








[1] G.Cazzoli and C.DelgiEsposti, Chem.Phys.Lett. 113,501(1985).
[2] G.Cazzoli, C.DelgiEsposti, P.G.Favero, and G.Severi, NuovoCimenti 62B,243(1981).
[3] P.VonGerber, Helv.Phys.Acta 54,655(1972).
 
B.J.Drouin, H.Gupta, S.Yu, C.E.Miller, and H.S.P.Müller, J.Chem.Phys.137,024305(2012).
S.Yu, C.E.Miller, B.J.Drouin, and H.S.P.Müller, J.Chem.Phys. 137,024304(2012).
S.Kassi, O.Leshchishina, I.E.Gordon, S.Yu, and A.Campargue, Chem.Phys.Lett. 502,37(2011).
 
 
SO OH CO SiO
 

 








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Last Modified 24 Nov 2004