PCN Radical
 

 








Nitrogen


Nuclear Quadrupole Coupling Constants


in PCN Radical


 







 
 
   







Table 1.  14N nqcc's in PCN Radical (MHz).  Calculation was made on ro [1] and  CCSD(T)/aug-cc-pVQZ ropt [2] structures. 
   








  ro
 ropt
Expt. [1]
   






eQq - 4.756 - 4.674 - 4.6423(91)
 
 
 
Table 2.  PCN Molecular structure parameters (Å).
 
 r[1] ropt [2]
PC 1.732(2) 1.7403
CN 1.167(2) 1.1744
 
 
[1] D.T.Halfen, M.Sun, D.J.Clouthier, and M.Ziurys, J.Chem.Phys. 136,144312(2012).
[2] S.Wang, Y.Yamaguchi, and H.F.Schaefer III, J.Theor.Comput.Chem. 5,281(2006).

 








 








Table of Contents



Molecules/Nitrogen
 

 













PCN.html






Last Modified 25 Oct 2012