OCSe







 









Oxygen


Nuclear Quadrupole Coupling Constants


in Carbonyl Selenide


 








 


 




 
 
Table 1.  17O nqcc in OC80Se (MHz).
 
   eQq
 
Experimental [1] - 0.6071(11)
 
Calculated
  B1B95/6-311++G(3df,3p) - 0.640
  B1LYP/6-311++G(3df,3p) - 0.609
  B3LYP/6-311++G(3df,3p) - 0.629
  MP4(SDQ)/6-311++G(3df,3pd) - 0.586
 
 
 
Molecular Structure, re [2] OC = 1.15327(25) Å
CSe = 1.70981(19) Å
 

 








[1] G. Wlodarczak, J.Gripp, and W.Stahl, J.Mol.Spectrosc. 161,297(1993).
[2] M.LeGuennec, G.Wlodarczak, J.Demaison, H.Bürger, and M.Litz, J.Mol.Spectrosc. 157,419(1993).
 
C.Puzzarini, M.P.deLara-Castells, R.Tarroni, P.Palmieri, and J.Demaison, Phys.Chem.Chem.Phys. 1,3955(1999):  Ab initio equilibrium structure.
 
 
OCO OCS CO
 

 








Table of Contents



Molecules/Oxygen

 








 













OCSe.html






Last Modified 24 Nov 2004