OH Radical







 









Deuterium and Oxygen


Nuclear Quadrupole Coupling Constants


in Hydroxyl Radical


 








 


 





  








   







Table 1. Deuterium nqcc's in OH (kHz).
   










Calc.
Expt. [1]
   







 2H eQq
274.8
285.1(12)


 







 








 








 




Table 2.  17O nqcc in OH (MHz).



 eQqo






Experimental [2] -1.7142(135)






Calculated



B1LYP/6-311++G(3df,3p) -1.760


MP4(SDQ)/6-311++G(3df,3pd) -1.617
 





 








 








Bond Length, re = 0.9696839(11) [2].


 








 








[1] J.M.Brown and J.E.Schubert, J.Mol.Spectrosc. 95,194(1982).

[2] B.J.Drouin, J.Phys.Chem. A 117(39),10076(2013).


 








W.L.Meerts and A.Dymanus, Ap.J.(Letters) 180,L93(1973): eQq(D) = 143(2) kHz

K.R.Leopold, K.M.Evenson, E.R.Comben, and J.M.Brown, J.Mol. Spectrosc. 122,440(1987): eQqo(17O) = -1.92 MHz.


F.J.Lovas and E.Tiemann, J.Phys.Chem.Ref.Data 3,609(1974): re = 0.97998

 









 








O2 NO SO


 








 








Table of Contents




Molecules/Deuterium




Molecules/Oxygen




 








 













OH.html






Last Modified 2 May 2013